/7H2O/7H2O-solo/water CONF89

Title:	/7H2O/7H2O-solo/water CONF89_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/496199
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 )

JOB |

Atomic coordinates [Å]

21
/7H2O/7H2O-solo/water CONF89_orca
O	0.223113	1.292487	1.925295
H	-0.570012	1.270117	1.365517
H	0.345909	0.368136	2.191946
H	1.413875	1.460479	0.522064
O	0.521382	-2.305079	1.306176
H	0.326618	-3.218905	1.064397
O	-1.386092	-0.306937	-1.441374
H	-1.688400	-0.499755	-0.533510
H	0.888275	-1.911042	0.486850
H	-0.480363	-0.659568	-1.452912
O	1.827153	1.502568	-0.362659
H	1.105647	1.870155	-0.912015
O	1.329943	-1.062903	-1.006154
H	1.982848	-1.398612	-1.632320
H	1.605657	-0.137279	-0.791568
O	-1.984120	-1.148497	1.208203
H	-2.598186	-1.877282	1.072520
H	-1.105258	-1.578456	1.296718
O	-0.533732	2.305774	-1.672392
H	-0.905501	1.392529	-1.592947
H	-0.927572	2.797825	-0.934909

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	0.969849
O1	H2	0.971030
H4	O11	0.977397
O5	H9	0.980393
O5	H6	0.965126
O7	H10	0.972022
O7	H8	0.976108
O11	H12	0.978511
O13	H15	0.989366
O13	H14	0.964919
O16	H17	0.962608
O16	H18	0.982394
O19	H21	0.970106
O19	H20	0.989212

Solvation input


CPCM Dielectric	-0.06855972Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
O	1.5200
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-534.00273818	Eh
Nuclear Repulsion	388.71045606	Eh
Electronic Energy	-922.71319424	Eh
One Electron Energy	-1509.76483143	Eh
Two Electron Energy	587.05163720	Eh
Potential Energy	-1064.59323912	Eh
Kinetic Energy	530.59050094	Eh
Virial Ratio	2.00643102

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.50088	0.10215	-0.39873
y	-2.22780	-0.10983	-2.33763
z	0.19614	0.21139	0.40752
μ [Debye]			6.11596

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-534.00273818	Eh
Dispersion correction	-0.00756387	Eh
Final Single Point Energy	-533.95554335	Eh
CPCM Dielectric	-0.06855972	Eh
Nuclear Repulsion	388.71045606	Eh

JOB |

Atomic coordinates [Å]

21
/7H2O/7H2O-solo/water CONF89_orca
O	0.228221	1.292625	1.926727
H	-0.564385	1.270931	1.377958
H	0.347130	0.374220	2.192805
H	1.413466	1.461453	0.517749
O	0.518141	-2.301240	1.302899
H	0.330677	-3.216277	1.069705
O	-1.378056	-0.301342	-1.440048
H	-1.687543	-0.509897	-0.537956
H	0.885124	-1.911181	0.482741
H	-0.476135	-0.665137	-1.454003
O	1.822730	1.502642	-0.368255
H	1.100168	1.872113	-0.914105
O	1.328101	-1.064795	-1.005568
H	1.982240	-1.404579	-1.624373
H	1.603603	-0.138496	-0.794609
O	-1.985204	-1.144965	1.198790
H	-2.597641	-1.874352	1.064238
H	-1.107167	-1.573793	1.289152
O	-0.537495	2.300345	-1.666778
H	-0.909286	1.394444	-1.574001
H	-0.925495	2.793034	-0.936034

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	0.963538
O1	H2	0.964283
H4	O11	0.976830
O5	H9	0.979531
O5	H6	0.962712
O7	H10	0.972627
O7	H8	0.976241
O11	H12	0.978037
O13	H15	0.989159
O13	H14	0.962430
O16	H17	0.961867
O16	H18	0.981330
O19	H21	0.962950
O19	H20	0.983612

Solvation input


CPCM Dielectric	-0.06824830Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
O	1.5200
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-534.00308234	Eh
Nuclear Repulsion	389.32314452	Eh
Electronic Energy	-923.32622686	Eh
One Electron Energy	-1510.97324110	Eh
Two Electron Energy	587.64701424	Eh
Potential Energy	-1064.66322361	Eh
Kinetic Energy	530.66014127	Eh
Virial Ratio	2.00629959

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.49785	0.10091	-0.39694
y	-2.24243	-0.11380	-2.35622
z	0.21952	0.21209	0.43161
μ [Debye]			6.17173

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-534.00308234	Eh
Dispersion correction	-0.00757452	Eh
Final Single Point Energy	-533.95580036	Eh
CPCM Dielectric	-0.0682483	Eh
Nuclear Repulsion	389.32314452	Eh

JOB |

Atomic coordinates [Å]

21
/7H2O/7H2O-solo/water CONF89_orca
O	0.234109	1.294448	1.930647
H	-0.560836	1.273218	1.388204
H	0.353261	0.377749	2.196899
H	1.413620	1.460868	0.513211
O	0.515331	-2.297003	1.301568
H	0.333875	-3.214255	1.074801
O	-1.374575	-0.302240	-1.438925
H	-1.680753	-0.510299	-0.535559
H	0.882204	-1.908920	0.480519
H	-0.470832	-0.661929	-1.454748
O	1.819579	1.502607	-0.373983
H	1.093934	1.869033	-0.917938
O	1.326267	-1.067083	-1.005218
H	1.983205	-1.411696	-1.617521
H	1.601786	-0.140277	-0.796617
O	-1.987516	-1.142553	1.187918
H	-2.599274	-1.872486	1.054423
H	-1.110000	-1.571078	1.282231
O	-0.540945	2.299954	-1.660237
H	-0.909891	1.393458	-1.575187
H	-0.931347	2.784235	-0.927354

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	0.961990
O1	H2	0.962618
H4	O11	0.976554
O5	H9	0.979452
O5	H6	0.962133
O7	H10	0.972820
O7	H8	0.976270
O11	H12	0.978118
O13	H15	0.989138
O13	H14	0.961894
O16	H17	0.961702
O16	H18	0.981103
O19	H21	0.961280
O19	H20	0.982390

Solvation input


CPCM Dielectric	-0.06819152Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
O	1.5200
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-534.00324843	Eh
Nuclear Repulsion	389.60497043	Eh
Electronic Energy	-923.60821886	Eh
One Electron Energy	-1511.52999692	Eh
Two Electron Energy	587.92177806	Eh
Potential Energy	-1064.68154988	Eh
Kinetic Energy	530.67830145	Eh
Virial Ratio	2.00626547

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.48739	0.10126	-0.38612
y	-2.25456	-0.11470	-2.36926
z	0.23458	0.21387	0.44845
μ [Debye]			6.20719

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-534.00324843	Eh
Dispersion correction	-0.00758182	Eh
Final Single Point Energy	-533.95584996	Eh
CPCM Dielectric	-0.06819152	Eh
Nuclear Repulsion	389.60497043	Eh

JOB |

Atomic coordinates [Å]

21
/7H2O/7H2O-solo/water CONF89_orca
O	0.242076	1.297451	1.937578
H	-0.555050	1.276423	1.399038
H	0.362654	0.381260	2.203805
H	1.414099	1.461765	0.508284
O	0.513375	-2.292245	1.301753
H	0.334840	-3.210731	1.078944
O	-1.369164	-0.304385	-1.440046
H	-1.679319	-0.516706	-0.538222
H	0.880543	-1.904724	0.480286
H	-0.465703	-0.665437	-1.454362
O	1.814377	1.501527	-0.381339
H	1.085785	1.869083	-0.921323
O	1.325218	-1.070577	-1.004125
H	1.983824	-1.419248	-1.612089
H	1.600298	-0.143130	-0.798093
O	-1.988742	-1.138286	1.173956
H	-2.601265	-1.867565	1.040121
H	-1.112435	-1.568373	1.272885
O	-0.546931	2.297712	-1.654448
H	-0.912674	1.390556	-1.565407
H	-0.934589	2.781381	-0.919921

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	0.961677
O1	H2	0.962225
H4	O11	0.976336
O5	H9	0.979690
O5	H6	0.961839
O7	H10	0.973039
O7	H8	0.977017
O11	H12	0.978533
O13	H15	0.989078
O13	H14	0.961745
O16	H17	0.961740
O16	H18	0.981160
O19	H21	0.961116
O19	H20	0.982155

Solvation input


CPCM Dielectric	-0.06823652Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
O	1.5200
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-534.00343633	Eh
Nuclear Repulsion	389.85074245	Eh
Electronic Energy	-923.85417878	Eh
One Electron Energy	-1512.02608708	Eh
Two Electron Energy	588.17190830	Eh
Potential Energy	-1064.68290601	Eh
Kinetic Energy	530.67946968	Eh
Virial Ratio	2.00626361

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.48228	0.10153	-0.38075
y	-2.26222	-0.11752	-2.37974
z	0.25578	0.21588	0.47165
μ [Debye]			6.24197

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-534.00343633	Eh
Dispersion correction	-0.00758665	Eh
Final Single Point Energy	-533.95589066	Eh
CPCM Dielectric	-0.06823652	Eh
Nuclear Repulsion	389.85074245	Eh

JOB |

Atomic coordinates [Å]

21
/7H2O/7H2O-solo/water CONF89_orca
O	0.261130	1.303628	1.952570
H	-0.542570	1.283519	1.423139
H	0.383921	0.387622	2.219666
H	1.416847	1.461944	0.499358
O	0.507946	-2.280298	1.303323
H	0.336290	-3.202590	1.090895
O	-1.360894	-0.310218	-1.444776
H	-1.672206	-0.523916	-0.542090
H	0.876560	-1.897450	0.479469
H	-0.456701	-0.670548	-1.458597
O	1.806028	1.499554	-0.394846
H	1.069486	1.864238	-0.927746
O	1.323965	-1.076669	-1.001823
H	1.986140	-1.434140	-1.601012
H	1.598120	-0.147386	-0.802547
O	-1.992812	-1.129135	1.144731
H	-2.604808	-1.858776	1.009175
H	-1.117646	-1.559727	1.255724
O	-0.558243	2.294408	-1.638348
H	-0.920712	1.383944	-1.561098
H	-0.948582	2.767747	-0.897590

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	0.962021
O1	H2	0.962619
H4	O11	0.975949
O5	H9	0.980400
O5	H6	0.961880
O7	H10	0.973444
O7	H8	0.978480
O11	H12	0.979526
O13	H15	0.989161
O13	H14	0.961919
O16	H17	0.961920
O16	H18	0.981654
O19	H21	0.961840
O19	H20	0.983004

Solvation input


CPCM Dielectric	-0.06824615Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
O	1.5200
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-534.00377371	Eh
Nuclear Repulsion	390.23739455	Eh
Electronic Energy	-924.24116826	Eh
One Electron Energy	-1512.82398052	Eh
Two Electron Energy	588.58281226	Eh
Potential Energy	-1064.68069570	Eh
Kinetic Energy	530.67692199	Eh
Virial Ratio	2.00626907

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.47453	0.10059	-0.37394
y	-2.28738	-0.12231	-2.40969
z	0.28723	0.22139	0.50862
μ [Debye]			6.33164

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-534.00377371	Eh
Dispersion correction	-0.00759278	Eh
Final Single Point Energy	-533.95595335	Eh
CPCM Dielectric	-0.06824615	Eh
Nuclear Repulsion	390.23739455	Eh

JOB |

Atomic coordinates [Å]

21
/7H2O/7H2O-solo/water CONF89_orca
O	0.292453	1.310664	1.971770
H	-0.524204	1.291756	1.459875
H	0.418019	0.394451	2.240043
H	1.429897	1.462027	0.490650
O	0.497514	-2.259833	1.308254
H	0.339211	-3.189139	1.112876
O	-1.353997	-0.318457	-1.462293
H	-1.669227	-0.535394	-0.559413
H	0.870365	-1.888441	0.479754
H	-0.448265	-0.675344	-1.472201
O	1.794936	1.496085	-0.414019
H	1.042794	1.858746	-0.929239
O	1.324054	-1.083848	-1.000643
H	1.995096	-1.453116	-1.583808
H	1.595949	-0.151493	-0.810717
O	-1.998502	-1.115090	1.104349
H	-2.610531	-1.844766	0.967203
H	-1.126068	-1.547112	1.238851
O	-0.580184	2.288875	-1.617626
H	-0.930711	1.370265	-1.553069
H	-0.967268	2.744916	-0.862538

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	0.962904
O1	H2	0.964014
H4	O11	0.976135
O5	H9	0.981510
O5	H6	0.962726
O7	H10	0.973559
O7	H8	0.980624
O11	H12	0.981169
O13	H15	0.989588
O13	H14	0.962672
O16	H17	0.962193
O16	H18	0.982789
O19	H21	0.963310
O19	H20	0.985333

Solvation input


CPCM Dielectric	-0.06826950Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
O	1.5200
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-534.00408195	Eh
Nuclear Repulsion	390.53783371	Eh
Electronic Energy	-924.54191566	Eh
One Electron Energy	-1513.46928552	Eh
Two Electron Energy	588.92736986	Eh
Potential Energy	-1064.66825693	Eh
Kinetic Energy	530.66417499	Eh
Virial Ratio	2.00629382

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.44739	0.09966	-0.34773
y	-2.33014	-0.12995	-2.46009
z	0.36514	0.23109	0.59623
μ [Debye]			6.49451

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-534.00408195	Eh
Dispersion correction	-0.00759084	Eh
Final Single Point Energy	-533.95599574	Eh
CPCM Dielectric	-0.0682695	Eh
Nuclear Repulsion	390.53783371	Eh

JOB |

Atomic coordinates [Å]

21
/7H2O/7H2O-solo/water CONF89_orca
O	0.291371	1.309205	1.971222
H	-0.522107	1.288830	1.455146
H	0.418037	0.392495	2.237663
H	1.429976	1.462009	0.492950
O	0.497343	-2.259901	1.310558
H	0.337573	-3.187899	1.112107
O	-1.357583	-0.317778	-1.467246
H	-1.671397	-0.532711	-0.563800
H	0.871071	-1.888098	0.482906
H	-0.452514	-0.675672	-1.477628
O	1.797131	1.495771	-0.410442
H	1.046800	1.858143	-0.927278
O	1.325443	-1.082376	-1.001560
H	1.996850	-1.448092	-1.585900
H	1.596815	-0.150357	-0.809032
O	-1.998315	-1.115792	1.110371
H	-2.610240	-1.845393	0.972653
H	-1.125480	-1.547161	1.241200
O	-0.579509	2.287402	-1.617265
H	-0.932435	1.369452	-1.555342
H	-0.967498	2.743674	-0.863236

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	0.963012
O1	H2	0.963585
H4	O11	0.975736
O5	H9	0.981284
O5	H6	0.962335
O7	H10	0.973317
O7	H8	0.980250
O11	H12	0.980525
O13	H15	0.989631
O13	H14	0.962283
O16	H17	0.962152
O16	H18	0.982363
O19	H21	0.962953
O19	H20	0.985405

Solvation input


CPCM Dielectric	-0.06825355Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
O	1.5200
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-534.00397883	Eh
Nuclear Repulsion	390.39519205	Eh
Electronic Energy	-924.39917087	Eh
One Electron Energy	-1513.16483763	Eh
Two Electron Energy	588.76566676	Eh
Potential Energy	-1064.66557777	Eh
Kinetic Energy	530.66159894	Eh
Virial Ratio	2.00629851

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.44640	0.09930	-0.34710
y	-2.32548	-0.12930	-2.45479
z	0.35054	0.22887	0.57940
μ [Debye]			6.47145

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-534.00397883	Eh
Dispersion correction	-0.00758687	Eh
Final Single Point Energy	-533.95600142	Eh
CPCM Dielectric	-0.06825355	Eh
Nuclear Repulsion	390.39519205	Eh

JOB |

Atomic coordinates [Å]

21
/7H2O/7H2O-solo/water CONF89_orca
O	0.291371	1.309205	1.971222
H	-0.522107	1.288830	1.455146
H	0.418037	0.392495	2.237663
H	1.429976	1.462009	0.492950
O	0.497343	-2.259901	1.310558
H	0.337573	-3.187899	1.112107
O	-1.357583	-0.317778	-1.467246
H	-1.671397	-0.532711	-0.563800
H	0.871071	-1.888098	0.482906
H	-0.452514	-0.675672	-1.477628
O	1.797131	1.495771	-0.410442
H	1.046800	1.858143	-0.927278
O	1.325443	-1.082376	-1.001560
H	1.996850	-1.448092	-1.585900
H	1.596815	-0.150357	-0.809032
O	-1.998315	-1.115792	1.110371
H	-2.610240	-1.845393	0.972653
H	-1.125480	-1.547161	1.241200
O	-0.579509	2.287402	-1.617265
H	-0.932435	1.369452	-1.555342
H	-0.967498	2.743674	-0.863236

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	0.963012
O1	H2	0.963585
H4	O11	0.975736
O5	H9	0.981284
O5	H6	0.962335
O7	H10	0.973317
O7	H8	0.980250
O11	H12	0.980525
O13	H15	0.989631
O13	H14	0.962283
O16	H17	0.962152
O16	H18	0.982363
O19	H21	0.962953
O19	H20	0.985405

Solvation input


CPCM Dielectric	-0.06822296Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
O	1.5200
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-534.00402769	Eh
Nuclear Repulsion	390.39519205	Eh
Electronic Energy	-924.39921973	Eh
One Electron Energy	-1513.16604317	Eh
Two Electron Energy	588.76682343	Eh
Potential Energy	-1064.66688790	Eh
Kinetic Energy	530.66286021	Eh
Virial Ratio	2.00629622

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.44640	0.09913	-0.34727
y	-2.32548	-0.12927	-2.45476
z	0.35054	0.22868	0.57921
μ [Debye]			6.47132

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-534.00402769	Eh
Dispersion correction	-0.00758687	Eh
Final Single Point Energy	-533.95605028	Eh
CPCM Dielectric	-0.06822296	Eh
Nuclear Repulsion	390.39519205	Eh

Report data

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GENERAL INFO

JOB |

Atomic coordinates [Å]

MOLECULAR INFO

Bond distances

Solvation input

Parameters:

Radii (Å):

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

Solvation input

Parameters:

Radii (Å):

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

Solvation input

Parameters:

Radii (Å):

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

Solvation input

Parameters:

Radii (Å):

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

Solvation input

Parameters:

Radii (Å):

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