/7H2O/7H2O-solo/gas CONF49

Title:	/7H2O/7H2O-solo/gas CONF49_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/496277
Program:	Orca 5.0.3 - RELEASE
Author:	Lamsabhi, Al Mokhtar: Yáñez, Manuel
Formula:	H14O7
Calculation type:	Single point
Method:	DFT ( pbeh-3c )
Calculation type:	Single point
Method:	DFT ( pbeh-3c )
Calculation type:	Single point
Method:	DFT ( pbeh-3c )
Calculation type:	Single point
Method:	DFT ( pbeh-3c )
Calculation type:	Single point
Method:	DFT ( pbeh-3c )
Calculation type:	Single point
Method:	DFT ( pbeh-3c )
Calculation type:	Single point
Method:	DFT ( pbeh-3c )
Calculation type:	Single point
Method:	DFT ( pbeh-3c )
Calculation type:	Single point
Method:	DFT ( pbeh-3c )

JOB |

Atomic coordinates [Å]

21
/7H2O/7H2O-solo/gas CONF49_orca
O	-1.074914	1.905854	-0.740343
H	-0.263470	1.875905	-0.152640
H	-1.656997	2.565833	-0.362534
H	2.207490	1.170083	-2.142025
O	-2.067646	-1.329688	1.532544
H	-2.099769	-1.154377	0.567410
O	-1.778473	-0.570199	-1.047639
H	-2.364123	-0.679276	-1.798714
H	-2.601600	-0.642907	1.937625
H	-1.570074	0.403250	-0.975448
O	2.506561	0.733925	-1.342412
H	2.043973	-0.132489	-1.328099
O	1.010908	-1.515188	-1.012534
H	1.023634	-1.533464	-0.043867
H	0.089434	-1.308241	-1.222402
O	0.574541	-0.961981	1.799623
H	-0.396525	-1.127891	1.809518
H	0.942242	-1.428077	2.551835
O	1.046726	1.691833	0.746060
H	1.710864	1.457696	0.059883
H	0.948865	0.881927	1.270944

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
O1	H3	0.957670
O1	H2	1.002364
H4	O11	0.958675
O5	H9	0.959617
O5	H6	0.981453
O7	H10	0.998121
O7	H8	0.958644
O11	H12	0.982276
O13	H15	0.967464
O13	H14	0.968923
O16	H18	0.958265
O16	H17	0.985187
O19	H21	0.970066
O19	H20	0.983229

Total SCF energy

	Value	Units
Total Energy	-533.96698010	Eh
Nuclear Repulsion	393.08514735	Eh
Electronic Energy	-927.05212745	Eh
One Electron Energy	-1519.37262735	Eh
Two Electron Energy	592.32049990	Eh
Potential Energy	-1064.74672438	Eh
Kinetic Energy	530.77974428	Eh
Virial Ratio	2.00600482

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-2.01553	0.15931	-1.85622
y	0.36529	-0.12509	0.24020
z	0.25045	0.03198	0.28243
μ [Debye]			4.81133

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-533.9669801	Eh
Dispersion correction	-0.00740349	Eh
Final Single Point Energy	-533.91626593	Eh
Nuclear Repulsion	393.08514735	Eh

JOB |

Atomic coordinates [Å]

21
/7H2O/7H2O-solo/gas CONF49_orca
O	-1.074758	1.906794	-0.741689
H	-0.263874	1.875753	-0.152605
H	-1.656883	2.566995	-0.363998
H	2.213471	1.170943	-2.139038
O	-2.065691	-1.334002	1.531208
H	-2.100185	-1.153962	0.567718
O	-1.781493	-0.568821	-1.049492
H	-2.365369	-0.677953	-1.801658
H	-2.599689	-0.650584	1.939813
H	-1.574437	0.405201	-0.972537
O	2.511025	0.729248	-1.342055
H	2.040944	-0.133563	-1.330547
O	1.010123	-1.517214	-1.010917
H	1.022068	-1.530941	-0.042250
H	0.090053	-1.304610	-1.221214
O	0.574767	-0.962242	1.800652
H	-0.396961	-1.124364	1.812336
H	0.943153	-1.427548	2.552914
O	1.047010	1.692240	0.745347
H	1.709175	1.460156	0.057236
H	0.949200	0.881006	1.267550

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
O1	H3	0.957802
O1	H2	1.002754
H4	O11	0.958548
O5	H9	0.958735
O5	H6	0.980774
O7	H10	0.998756
O7	H8	0.958423
O11	H12	0.982625
O13	H15	0.967447
O13	H14	0.968838
O16	H18	0.958184
O16	H17	0.985229
O19	H21	0.969723
O19	H20	0.982763

Total SCF energy

	Value	Units
Total Energy	-533.96694846	Eh
Nuclear Repulsion	392.96837184	Eh
Electronic Energy	-926.93532029	Eh
One Electron Energy	-1519.12757282	Eh
Two Electron Energy	592.19225253	Eh
Potential Energy	-1064.74881859	Eh
Kinetic Energy	530.78187013	Eh
Virial Ratio	2.00600073

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-2.02372	0.15978	-1.86394
y	0.38665	-0.12889	0.25777
z	0.25605	0.03420	0.29024
μ [Debye]			4.83940

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-533.96694846	Eh
Dispersion correction	-0.00740095	Eh
Final Single Point Energy	-533.91627756	Eh
Nuclear Repulsion	392.96837184	Eh

JOB |

Atomic coordinates [Å]

21
/7H2O/7H2O-solo/gas CONF49_orca
O	-1.075962	1.909240	-0.743325
H	-0.263688	1.877749	-0.155503
H	-1.657621	2.569073	-0.363932
H	2.219712	1.167201	-2.139418
O	-2.062658	-1.339591	1.531200
H	-2.100529	-1.157620	0.568991
O	-1.789981	-0.563749	-1.049607
H	-2.368186	-0.677130	-1.805266
H	-2.598519	-0.660320	1.942171
H	-1.576850	0.409845	-0.976912
O	2.516251	0.726278	-1.341891
H	2.045193	-0.136517	-1.329447
O	1.007395	-1.513687	-1.008116
H	1.017769	-1.528540	-0.039383
H	0.087190	-1.301806	-1.218198
O	0.573795	-0.957084	1.804491
H	-0.395728	-1.132369	1.811735
H	0.948230	-1.424805	2.552201
O	1.046502	1.692870	0.742627
H	1.711286	1.460511	0.058198
H	0.948052	0.882987	1.266134

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
O1	H3	0.957938
O1	H2	1.003153
H4	O11	0.958331
O5	H9	0.957838
O5	H6	0.979997
O7	H10	0.999297
O7	H8	0.958226
O11	H12	0.983090
O13	H15	0.967370
O13	H14	0.968902
O16	H18	0.958141
O16	H17	0.985268
O19	H21	0.969362
O19	H20	0.982024

Total SCF energy

	Value	Units
Total Energy	-533.96689428	Eh
Nuclear Repulsion	392.84146805	Eh
Electronic Energy	-926.80836232	Eh
One Electron Energy	-1518.87765270	Eh
Two Electron Energy	592.06929038	Eh
Potential Energy	-1064.74957384	Eh
Kinetic Energy	530.78267956	Eh
Virial Ratio	2.00599909

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-2.00963	0.15665	-1.85298
y	0.36600	-0.12443	0.24156
z	0.25022	0.03933	0.28954
μ [Debye]			4.80643

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-533.96689428	Eh
Dispersion correction	-0.0073945	Eh
Final Single Point Energy	-533.91629057	Eh
Nuclear Repulsion	392.84146805	Eh

JOB |

Atomic coordinates [Å]

21
/7H2O/7H2O-solo/gas CONF49_orca
O	-1.076491	1.911565	-0.745954
H	-0.263387	1.879370	-0.159367
H	-1.657080	2.571664	-0.365423
H	2.226432	1.161350	-2.142008
O	-2.058638	-1.348103	1.530130
H	-2.100027	-1.163470	0.568590
O	-1.794875	-0.558713	-1.049747
H	-2.370868	-0.674483	-1.806704
H	-2.598892	-0.673919	1.944790
H	-1.583716	0.415145	-0.976061
O	2.521016	0.724149	-1.341672
H	2.050897	-0.139023	-1.326267
O	1.003764	-1.509774	-1.007043
H	1.015275	-1.524724	-0.038194
H	0.083116	-1.298892	-1.215988
O	0.574816	-0.956984	1.803697
H	-0.395684	-1.126843	1.815548
H	0.950925	-1.421804	2.552289
O	1.045607	1.692850	0.739667
H	1.714478	1.458260	0.060333
H	0.944987	0.884923	1.266112

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
O1	H3	0.957924
O1	H2	1.003125
H4	O11	0.958364
O5	H9	0.958301
O5	H6	0.979980
O7	H10	0.999208
O7	H8	0.958204
O11	H12	0.983013
O13	H15	0.967327
O13	H14	0.969033
O16	H18	0.958074
O16	H17	0.985324
O19	H21	0.969544
O19	H20	0.981792

Total SCF energy

	Value	Units
Total Energy	-533.96689376	Eh
Nuclear Repulsion	392.78637249	Eh
Electronic Energy	-926.75326625	Eh
One Electron Energy	-1518.77831844	Eh
Two Electron Energy	592.02505219	Eh
Potential Energy	-1064.74909061	Eh
Kinetic Energy	530.78219685	Eh
Virial Ratio	2.00600001

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-2.00927	0.15531	-1.85396
y	0.36422	-0.12312	0.24110
z	0.26593	0.03952	0.30545
μ [Debye]			4.81507

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-533.96689376	Eh
Dispersion correction	-0.00739046	Eh
Final Single Point Energy	-533.91629459	Eh
Nuclear Repulsion	392.78637249	Eh

JOB |

Atomic coordinates [Å]

21
/7H2O/7H2O-solo/gas CONF49_orca
O	-1.076747	1.913543	-0.747927
H	-0.263406	1.880313	-0.162175
H	-1.656344	2.573903	-0.366600
H	2.237280	1.158184	-2.141653
O	-2.056306	-1.355289	1.529502
H	-2.099310	-1.166918	0.568340
O	-1.797899	-0.555534	-1.048499
H	-2.373067	-0.671572	-1.806097
H	-2.601068	-0.685783	1.947793
H	-1.587042	0.418160	-0.975341
O	2.526446	0.718910	-1.340189
H	2.049169	-0.139886	-1.325979
O	1.000163	-1.509558	-1.004395
H	1.011862	-1.519770	-0.035386
H	0.081091	-1.293084	-1.215074
O	0.575055	-0.953728	1.805048
H	-0.394550	-1.129760	1.814868
H	0.953211	-1.419082	2.552262
O	1.045330	1.694176	0.737526
H	1.713284	1.459574	0.056988
H	0.944501	0.885750	1.263695

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
O1	H3	0.957820
O1	H2	1.002863
H4	O11	0.958605
O5	H9	0.959151
O5	H6	0.980390
O7	H10	0.998946
O7	H8	0.958247
O11	H12	0.982612
O13	H15	0.967440
O13	H14	0.969133
O16	H18	0.958063
O16	H17	0.985504
O19	H21	0.969831
O19	H20	0.982004

Total SCF energy

	Value	Units
Total Energy	-533.96692239	Eh
Nuclear Repulsion	392.72312486	Eh
Electronic Energy	-926.69004724	Eh
One Electron Energy	-1518.64949478	Eh
Two Electron Energy	591.95944753	Eh
Potential Energy	-1064.74672065	Eh
Kinetic Energy	530.77979826	Eh
Virial Ratio	2.00600461

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-2.01138	0.15446	-1.85692
y	0.37039	-0.12418	0.24622
z	0.26095	0.04268	0.30364
μ [Debye]			4.82336

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-533.96692239	Eh
Dispersion correction	-0.00738911	Eh
Final Single Point Energy	-533.91630567	Eh
Nuclear Repulsion	392.72312486	Eh

JOB |

Atomic coordinates [Å]

21
/7H2O/7H2O-solo/gas CONF49_orca
O	-1.077780	1.917669	-0.751183
H	-0.264724	1.882119	-0.165509
H	-1.656010	2.578424	-0.368520
H	2.253597	1.152337	-2.142582
O	-2.053361	-1.366552	1.527857
H	-2.098713	-1.168986	0.568459
O	-1.802462	-0.551994	-1.045439
H	-2.375845	-0.667412	-1.804509
H	-2.604813	-0.706723	1.952818
H	-1.589221	0.421408	-0.974225
O	2.532409	0.713715	-1.336995
H	2.050066	-0.142013	-1.325408
O	0.994738	-1.506390	-1.001017
H	1.006253	-1.516374	-0.032006
H	0.076650	-1.287178	-1.212978
O	0.574789	-0.948474	1.805426
H	-0.393753	-1.131135	1.814946
H	0.956289	-1.415063	2.550246
O	1.045360	1.696054	0.733503
H	1.713992	1.461217	0.053649
H	0.944197	0.887914	1.260136

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
O1	H3	0.957799
O1	H2	1.002665
H4	O11	0.958695
O5	H9	0.959200
O5	H6	0.980578
O7	H10	0.999027
O7	H8	0.958268
O11	H12	0.982374
O13	H15	0.967402
O13	H14	0.969131
O16	H18	0.958125
O16	H17	0.985662
O19	H21	0.969880
O19	H20	0.982048

Total SCF energy

	Value	Units
Total Energy	-533.96697533	Eh
Nuclear Repulsion	392.69241182	Eh
Electronic Energy	-926.65938715	Eh
One Electron Energy	-1518.59276482	Eh
Two Electron Energy	591.93337767	Eh
Potential Energy	-1064.74602103	Eh
Kinetic Energy	530.77904570	Eh
Virial Ratio	2.00600613

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-2.00551	0.15247	-1.85304
y	0.36664	-0.12330	0.24333
z	0.25821	0.04400	0.30221
μ [Debye]			4.81219

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-533.96697533	Eh
Dispersion correction	-0.0073868	Eh
Final Single Point Energy	-533.91631392	Eh
Nuclear Repulsion	392.69241182	Eh

JOB |

Atomic coordinates [Å]

21
/7H2O/7H2O-solo/gas CONF49_orca
O	-1.080539	1.924119	-0.755936
H	-0.261996	1.889638	-0.177957
H	-1.654501	2.586429	-0.369340
H	2.279047	1.141869	-2.144387
O	-2.049102	-1.384443	1.525704
H	-2.097011	-1.176802	0.568517
O	-1.809171	-0.546415	-1.039195
H	-2.381172	-0.660572	-1.799514
H	-2.612053	-0.739559	1.957810
H	-1.595915	0.427067	-0.967969
O	2.542556	0.706602	-1.331810
H	2.052737	-0.145003	-1.320701
O	0.986598	-1.501960	-0.998043
H	0.999694	-1.508745	-0.028953
H	0.069185	-1.280338	-1.209820
O	0.573693	-0.940625	1.806020
H	-0.392938	-1.133956	1.814983
H	0.960475	-1.408878	2.547150
O	1.045281	1.699529	0.726308
H	1.715422	1.461646	0.049093
H	0.941370	0.892975	1.254653

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
O1	H3	0.957885
O1	H2	1.002627
H4	O11	0.958737
O5	H9	0.958908
O5	H6	0.980621
O7	H10	0.999109
O7	H8	0.958281
O11	H12	0.982485
O13	H15	0.967271
O13	H14	0.969202
O16	H18	0.958194
O16	H17	0.985816
O19	H21	0.969781
O19	H20	0.981986

Total SCF energy

	Value	Units
Total Energy	-533.96703238	Eh
Nuclear Repulsion	392.60429934	Eh
Electronic Energy	-926.57133172	Eh
One Electron Energy	-1518.42327654	Eh
Two Electron Energy	591.85194483	Eh
Potential Energy	-1064.74652267	Eh
Kinetic Energy	530.77949028	Eh
Virial Ratio	2.00600540

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-1.99458	0.14875	-1.84583
y	0.35971	-0.12109	0.23862
z	0.25592	0.04468	0.30060
μ [Debye]			4.79208

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-533.96703238	Eh
Dispersion correction	-0.00738172	Eh
Final Single Point Energy	-533.9163205	Eh
Nuclear Repulsion	392.60429934	Eh

JOB |

Atomic coordinates [Å]

21
/7H2O/7H2O-solo/gas CONF49_orca
O	-1.081222	1.929532	-0.759040
H	-0.265549	1.892289	-0.177482
H	-1.655556	2.591207	-0.371908
H	2.296172	1.134735	-2.145392
O	-2.047004	-1.396000	1.524713
H	-2.096068	-1.183957	0.568700
O	-1.813479	-0.541464	-1.033625
H	-2.385363	-0.656050	-1.794005
H	-2.617891	-0.760791	1.959925
H	-1.597300	0.431684	-0.966128
O	2.549093	0.701380	-1.328625
H	2.054450	-0.147692	-1.318343
O	0.982683	-1.499884	-0.997747
H	0.996388	-1.504876	-0.028609
H	0.065358	-1.277096	-1.208749
O	0.572541	-0.936249	1.805759
H	-0.393231	-1.132904	1.815745
H	0.961901	-1.404871	2.545241
O	1.047053	1.703226	0.720027
H	1.717979	1.461532	0.045066
H	0.940706	0.898837	1.251049

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
O1	H3	0.957885
O1	H2	1.002457
H4	O11	0.958579
O5	H9	0.958547
O5	H6	0.980475
O7	H10	0.999153
O7	H8	0.958310
O11	H12	0.982701
O13	H15	0.967286
O13	H14	0.969248
O16	H18	0.958145
O16	H17	0.985641
O19	H21	0.969709
O19	H20	0.981901

Total SCF energy

	Value	Units
Total Energy	-533.96703199	Eh
Nuclear Repulsion	392.50241871	Eh
Electronic Energy	-926.46945071	Eh
One Electron Energy	-1518.22308704	Eh
Two Electron Energy	591.75363634	Eh
Potential Energy	-1064.74854144	Eh
Kinetic Energy	530.78150945	Eh
Virial Ratio	2.00600157

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-1.99545	0.14932	-1.84613
y	0.35040	-0.11822	0.23218
z	0.25985	0.04242	0.30227
μ [Debye]			4.79146

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-533.96703199	Eh
Dispersion correction	-0.00737618	Eh
Final Single Point Energy	-533.91632542	Eh
Nuclear Repulsion	392.50241871	Eh

JOB |

Atomic coordinates [Å]

21
/7H2O/7H2O-solo/gas CONF49_orca
O	-1.081222	1.929532	-0.759040
H	-0.265549	1.892289	-0.177482
H	-1.655556	2.591207	-0.371908
H	2.296172	1.134735	-2.145392
O	-2.047004	-1.396000	1.524713
H	-2.096068	-1.183957	0.568700
O	-1.813479	-0.541464	-1.033625
H	-2.385363	-0.656050	-1.794005
H	-2.617891	-0.760791	1.959925
H	-1.597300	0.431684	-0.966128
O	2.549093	0.701380	-1.328625
H	2.054450	-0.147692	-1.318343
O	0.982683	-1.499884	-0.997747
H	0.996388	-1.504876	-0.028609
H	0.065358	-1.277096	-1.208749
O	0.572541	-0.936249	1.805759
H	-0.393231	-1.132904	1.815745
H	0.961901	-1.404871	2.545241
O	1.047053	1.703226	0.720027
H	1.717979	1.461532	0.045066
H	0.940706	0.898837	1.251049

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
O1	H3	0.957885
O1	H2	1.002457
H4	O11	0.958579
O5	H9	0.958547
O5	H6	0.980475
O7	H10	0.999153
O7	H8	0.958310
O11	H12	0.982701
O13	H15	0.967286
O13	H14	0.969248
O16	H18	0.958145
O16	H17	0.985641
O19	H21	0.969709
O19	H20	0.981901

Total SCF energy

	Value	Units
Total Energy	-533.96703693	Eh
Nuclear Repulsion	392.50241871	Eh
Electronic Energy	-926.46945565	Eh
One Electron Energy	-1518.22344951	Eh
Two Electron Energy	591.75399387	Eh
Potential Energy	-1064.74886384	Eh
Kinetic Energy	530.78182691	Eh
Virial Ratio	2.00600098

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-1.99545	0.14928	-1.84616
y	0.35040	-0.11820	0.23219
z	0.25985	0.04249	0.30234
μ [Debye]			4.79157

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-533.96703693	Eh
Dispersion correction	-0.00737618	Eh
Final Single Point Energy	-533.91633036	Eh
Nuclear Repulsion	392.50241871	Eh

Report data

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GENERAL INFO

JOB |

Atomic coordinates [Å]

MOLECULAR INFO

Bond distances

Total SCF energy

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge

Dipole moment

Frontier orbitals

Final results

JOB |

Atomic coordinates [Å]

MOLECULAR INFO

Bond distances

Total SCF energy

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge

Dipole moment

Frontier orbitals

Final results

JOB |

Atomic coordinates [Å]

MOLECULAR INFO

Bond distances

Total SCF energy

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge

Dipole moment

Frontier orbitals

Final results

JOB |

Atomic coordinates [Å]

MOLECULAR INFO

Bond distances

Total SCF energy

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge

Dipole moment

Frontier orbitals

Final results

JOB |

Atomic coordinates [Å]

MOLECULAR INFO

Bond distances

Total SCF energy

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge

Dipole moment

Frontier orbitals

Final results

JOB |

Atomic coordinates [Å]

MOLECULAR INFO

Bond distances

Total SCF energy

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge

Dipole moment

Frontier orbitals

Final results

JOB |

Atomic coordinates [Å]

MOLECULAR INFO

Bond distances

Total SCF energy

Population analysis

Mulliken atomic charges