/7H2O/7H2O-solo/gas CONF30

Title:	/7H2O/7H2O-solo/gas CONF30_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/496239
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 CONF30_orca
O	-0.824215	1.554711	-1.308760
H	-0.212829	2.111642	-0.793531
H	-1.413661	1.164640	-0.649014
H	2.967386	-0.239361	0.424361
O	0.121772	-1.006122	2.068069
H	0.897089	-0.608242	1.620340
O	-1.225174	-2.409535	-0.619213
H	-1.815431	-2.830053	-1.245338
H	0.101129	-1.915818	1.762887
H	-1.732546	-1.686302	-0.210265
O	2.055937	0.058138	0.446904
H	1.619884	-0.251944	-0.409926
O	0.754642	-0.623445	-1.660644
H	0.157624	-1.353062	-1.425053
H	0.171804	0.169785	-1.718240
O	-2.042170	-0.142742	0.767510
H	-1.260119	-0.336547	1.341690
H	-2.777694	0.027575	1.359053
O	1.181192	2.725320	0.281698
H	1.603644	1.865118	0.450119
H	1.811464	3.224165	-0.239661

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	0.966885
O1	H2	0.974385
H4	O11	0.959038
O5	H6	0.979738
O5	H9	0.959744
O7	H10	0.973515
O7	H8	0.957743
O11	H12	1.010174
O13	H14	0.971738
O13	H15	0.986018
O16	H18	0.959128
O16	H17	0.989367
O19	H20	0.973026
O19	H21	0.958073

Total SCF energy

	Value	Units
Total Energy	-533.96665659	Eh
Nuclear Repulsion	394.58163957	Eh
Electronic Energy	-928.54829616	Eh
One Electron Energy	-1522.35745924	Eh
Two Electron Energy	593.80916308	Eh
Potential Energy	-1064.73357767	Eh
Kinetic Energy	530.76692108	Eh
Virial Ratio	2.00602851

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.06141	-0.01041	0.05099
y	-0.80827	0.04609	-0.76218
z	0.26327	0.10337	0.36665
μ [Debye]			2.15372

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-533.96665659	Eh
Dispersion correction	-0.00754832	Eh
Final Single Point Energy	-533.9154898	Eh
Nuclear Repulsion	394.58163957	Eh

JOB |

Atomic coordinates [Å]

21
/7H2O/7H2O-solo/gas CONF30_orca
O	-0.826210	1.554225	-1.307255
H	-0.213179	2.109694	-0.792363
H	-1.414377	1.164536	-0.646355
H	2.967196	-0.242185	0.424906
O	0.120452	-1.003259	2.067398
H	0.896429	-0.607439	1.620031
O	-1.223558	-2.405704	-0.619017
H	-1.811214	-2.826139	-1.248022
H	0.102337	-1.915681	1.766923
H	-1.732847	-1.683346	-0.211114
O	2.056359	0.056456	0.446341
H	1.621495	-0.247541	-0.414000
O	0.755511	-0.623088	-1.660662
H	0.156994	-1.350699	-1.421192
H	0.172985	0.170544	-1.716878
O	-2.042088	-0.140457	0.768130
H	-1.262271	-0.337628	1.344139
H	-2.781359	0.020396	1.356854
O	1.182655	2.723724	0.281461
H	1.603316	1.862540	0.449324
H	1.811092	3.218971	-0.245633

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	0.966740
O1	H2	0.974406
H4	O11	0.958786
O5	H6	0.979260
O5	H9	0.960795
O7	H10	0.973428
O7	H8	0.957994
O11	H12	1.010795
O13	H14	0.972104
O13	H15	0.986077
O16	H18	0.958640
O16	H17	0.989332
O19	H20	0.973022
O19	H21	0.958139

Total SCF energy

	Value	Units
Total Energy	-533.96672168	Eh
Nuclear Repulsion	394.70463248	Eh
Electronic Energy	-928.67135416	Eh
One Electron Energy	-1522.60356158	Eh
Two Electron Energy	593.93220742	Eh
Potential Energy	-1064.73417821	Eh
Kinetic Energy	530.76745653	Eh
Virial Ratio	2.00602762

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.05856	-0.01152	0.04704
y	-0.82218	0.04508	-0.77710
z	0.26122	0.10482	0.36604
μ [Debye]			2.18666

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-533.96672168	Eh
Dispersion correction	-0.00755308	Eh
Final Single Point Energy	-533.91550243	Eh
Nuclear Repulsion	394.70463248	Eh

JOB |

Atomic coordinates [Å]

21
/7H2O/7H2O-solo/gas CONF30_orca
O	-0.832281	1.552801	-1.301216
H	-0.218351	2.106683	-0.785761
H	-1.418424	1.163189	-0.638648
H	2.967199	-0.248670	0.426367
O	0.116573	-0.993994	2.067743
H	0.892210	-0.600980	1.618865
O	-1.216248	-2.394699	-0.621854
H	-1.797963	-2.812777	-1.258680
H	0.105211	-1.911916	1.777266
H	-1.729281	-1.674728	-0.214566
O	2.058613	0.055599	0.443474
H	1.618998	-0.257608	-0.412970
O	0.757970	-0.618645	-1.660383
H	0.156858	-1.343893	-1.415671
H	0.172968	0.173433	-1.714675
O	-2.044523	-0.139673	0.770485
H	-1.263908	-0.335039	1.346458
H	-2.789774	0.000541	1.355817
O	1.187059	2.718178	0.276649
H	1.604998	1.856523	0.448823
H	1.811761	3.203591	-0.264413

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	0.966622
O1	H2	0.974366
H4	O11	0.958332
O5	H6	0.978552
O5	H9	0.962853
O7	H10	0.973368
O7	H8	0.958503
O11	H12	1.012352
O13	H14	0.973244
O13	H15	0.986186
O16	H18	0.957952
O16	H17	0.989582
O19	H20	0.973019
O19	H21	0.958450

Total SCF energy

	Value	Units
Total Energy	-533.96690228	Eh
Nuclear Repulsion	395.06587719	Eh
Electronic Energy	-929.03277948	Eh
One Electron Energy	-1523.32424964	Eh
Two Electron Energy	594.29147016	Eh
Potential Energy	-1064.73348794	Eh
Kinetic Energy	530.76658566	Eh
Virial Ratio	2.00602961

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.04842	-0.01447	0.03395
y	-0.86631	0.04593	-0.82038
z	0.26504	0.10596	0.37100
μ [Debye]			2.29018

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-533.96690228	Eh
Dispersion correction	-0.00756836	Eh
Final Single Point Energy	-533.91552105	Eh
Nuclear Repulsion	395.06587719	Eh

JOB |

Atomic coordinates [Å]

21
/7H2O/7H2O-solo/gas CONF30_orca
O	-0.833801	1.551909	-1.298494
H	-0.220303	2.105965	-0.782620
H	-1.421233	1.162999	-0.636391
H	2.966976	-0.250963	0.427475
O	0.115055	-0.991687	2.070482
H	0.889882	-0.597835	1.620247
O	-1.213247	-2.392459	-0.624232
H	-1.794255	-2.806419	-1.264125
H	0.103911	-1.908634	1.779666
H	-1.725427	-1.672784	-0.214858
O	2.058013	0.052579	0.444318
H	1.620825	-0.253142	-0.416417
O	0.757867	-0.617753	-1.659168
H	0.157318	-1.343364	-1.413720
H	0.171653	0.173454	-1.714296
O	-2.046544	-0.142485	0.771455
H	-1.264227	-0.334405	1.346733
H	-2.792238	-0.004467	1.356953
O	1.189533	2.715307	0.274530
H	1.607911	1.853773	0.446822
H	1.811972	3.198327	-0.271209

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	0.966803
O1	H2	0.974415
H4	O11	0.958455
O5	H6	0.978871
O5	H9	0.962024
O7	H10	0.973575
O7	H8	0.958330
O11	H12	1.012652
O13	H14	0.973353
O13	H15	0.986253
O16	H18	0.958080
O16	H17	0.989847
O19	H20	0.973122
O19	H21	0.958420

Total SCF energy

	Value	Units
Total Energy	-533.96697093	Eh
Nuclear Repulsion	395.16395725	Eh
Electronic Energy	-929.13092819	Eh
One Electron Energy	-1523.51755932	Eh
Two Electron Energy	594.38663113	Eh
Potential Energy	-1064.73343293	Eh
Kinetic Energy	530.76646199	Eh
Virial Ratio	2.00602998

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.04912	-0.01590	0.03322
y	-0.85593	0.04259	-0.81334
z	0.25510	0.10766	0.36276
μ [Debye]			2.26523

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-533.96697093	Eh
Dispersion correction	-0.00757248	Eh
Final Single Point Energy	-533.91554088	Eh
Nuclear Repulsion	395.16395725	Eh

JOB |

Atomic coordinates [Å]

21
/7H2O/7H2O-solo/gas CONF30_orca
O	-0.836623	1.552079	-1.295450
H	-0.221040	2.104089	-0.779577
H	-1.424907	1.162726	-0.634091
H	2.966274	-0.253252	0.428694
O	0.115364	-0.987558	2.074014
H	0.890792	-0.595488	1.621878
O	-1.209354	-2.389281	-0.629158
H	-1.791105	-2.797972	-1.271155
H	0.101830	-1.903298	1.784635
H	-1.720747	-1.672147	-0.213353
O	2.057078	0.050605	0.445161
H	1.620919	-0.252357	-0.417217
O	0.757566	-0.615834	-1.658255
H	0.158126	-1.342955	-1.415030
H	0.171338	0.175503	-1.712236
O	-2.048145	-0.146359	0.772687
H	-1.268578	-0.339415	1.351685
H	-2.796487	-0.008963	1.355655
O	1.192980	2.713261	0.271068
H	1.611106	1.851241	0.442669
H	1.813226	3.193286	-0.279413

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	0.966990
O1	H2	0.974568
H4	O11	0.958769
O5	H6	0.979507
O5	H9	0.960470
O7	H10	0.974011
O7	H8	0.957926
O11	H12	1.012777
O13	H14	0.973238
O13	H15	0.986302
O16	H18	0.958512
O16	H17	0.990068
O19	H20	0.973321
O19	H21	0.958206

Total SCF energy

	Value	Units
Total Energy	-533.96703390	Eh
Nuclear Repulsion	395.24048010	Eh
Electronic Energy	-929.20751400	Eh
One Electron Energy	-1523.66954269	Eh
Two Electron Energy	594.46202869	Eh
Potential Energy	-1064.73472686	Eh
Kinetic Energy	530.76769296	Eh
Virial Ratio	2.00602776

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.04413	-0.01591	0.02822
y	-0.85969	0.04241	-0.81727
z	0.25221	0.10806	0.36028
μ [Debye]			2.27136

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-533.9670339	Eh
Dispersion correction	-0.00757398	Eh
Final Single Point Energy	-533.91555429	Eh
Nuclear Repulsion	395.2404801	Eh

JOB |

Atomic coordinates [Å]

21
/7H2O/7H2O-solo/gas CONF30_orca
O	-0.839678	1.552794	-1.291519
H	-0.222249	2.103230	-0.776024
H	-1.426761	1.161143	-0.630538
H	2.964484	-0.256598	0.430381
O	0.113990	-0.982632	2.076972
H	0.889683	-0.591447	1.623665
O	-1.206506	-2.387267	-0.633098
H	-1.786430	-2.789864	-1.280619
H	0.103071	-1.900113	1.793706
H	-1.716985	-1.668892	-0.217988
O	2.055610	0.048525	0.446581
H	1.619550	-0.252430	-0.416880
O	0.756982	-0.613310	-1.657757
H	0.158694	-1.341718	-1.415211
H	0.170713	0.178098	-1.709758
O	-2.052012	-0.154086	0.774603
H	-1.269190	-0.336445	1.352982
H	-2.799839	-0.017617	1.358489
O	1.197163	2.711547	0.266132
H	1.613286	1.848699	0.439644
H	1.816000	3.186291	-0.290486

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	0.966930
O1	H2	0.974645
H4	O11	0.958861
O5	H6	0.979904
O5	H9	0.960276
O7	H10	0.974150
O7	H8	0.957956
O11	H12	1.013058
O13	H14	0.973322
O13	H15	0.986277
O16	H18	0.958536
O16	H17	0.990246
O19	H20	0.973536
O19	H21	0.958209

Total SCF energy

	Value	Units
Total Energy	-533.96707165	Eh
Nuclear Repulsion	395.29241849	Eh
Electronic Energy	-929.25949015	Eh
One Electron Energy	-1523.76821910	Eh
Two Electron Energy	594.50872895	Eh
Potential Energy	-1064.73451825	Eh
Kinetic Energy	530.76744659	Eh
Virial Ratio	2.00602830

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.05238	-0.01741	0.03497
y	-0.85634	0.04167	-0.81466
z	0.24765	0.10970	0.35735
μ [Debye]			2.26291

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-533.96707165	Eh
Dispersion correction	-0.00757701	Eh
Final Single Point Energy	-533.91556242	Eh
Nuclear Repulsion	395.29241849	Eh

JOB |

Atomic coordinates [Å]

21
/7H2O/7H2O-solo/gas CONF30_orca
O	-0.839968	1.553095	-1.288248
H	-0.224040	2.105204	-0.772921
H	-1.427964	1.161864	-0.628127
H	2.963086	-0.258693	0.431812
O	0.114033	-0.978448	2.080234
H	0.888361	-0.587817	1.624291
O	-1.204789	-2.385100	-0.638753
H	-1.785859	-2.783412	-1.288055
H	0.105285	-1.898353	1.802414
H	-1.715589	-1.670995	-0.216338
O	2.054792	0.047774	0.447741
H	1.618207	-0.253455	-0.415560
O	0.756913	-0.610792	-1.657778
H	0.159979	-1.340590	-1.415394
H	0.168985	0.179219	-1.710044
O	-2.053058	-0.157355	0.774887
H	-1.271019	-0.339107	1.354366
H	-2.802422	-0.024941	1.357823
O	1.200425	2.710410	0.261532
H	1.615766	1.847929	0.438775
H	1.818419	3.181470	-0.299331

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	0.966727
O1	H2	0.974553
H4	O11	0.958735
O5	H6	0.979827
O5	H9	0.960982
O7	H10	0.974319
O7	H8	0.958065
O11	H12	1.013229
O13	H14	0.973491
O13	H15	0.986158
O16	H18	0.958590
O16	H17	0.990159
O19	H20	0.973549
O19	H21	0.958322

Total SCF energy

	Value	Units
Total Energy	-533.96709998	Eh
Nuclear Repulsion	395.32752486	Eh
Electronic Energy	-929.29462483	Eh
One Electron Energy	-1523.84474212	Eh
Two Electron Energy	594.55011729	Eh
Potential Energy	-1064.73437971	Eh
Kinetic Energy	530.76727974	Eh
Virial Ratio	2.00602867

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.04536	-0.01599	0.02937
y	-0.86636	0.04412	-0.82223
z	0.25344	0.10893	0.36237
μ [Debye]			2.28513

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-533.96709998	Eh
Dispersion correction	-0.00757657	Eh
Final Single Point Energy	-533.91557077	Eh
Nuclear Repulsion	395.32752486	Eh

JOB |

Atomic coordinates [Å]

21
/7H2O/7H2O-solo/gas CONF30_orca
O	-0.841166	1.554633	-1.286083
H	-0.223015	2.105076	-0.771534
H	-1.428155	1.162882	-0.625566
H	2.961042	-0.260453	0.433377
O	0.114987	-0.974510	2.084887
H	0.888207	-0.585493	1.625777
O	-1.205025	-2.386750	-0.642463
H	-1.786355	-2.777742	-1.296274
H	0.107347	-1.896208	1.812528
H	-1.713333	-1.671982	-0.218290
O	2.053374	0.047687	0.448898
H	1.615998	-0.255073	-0.413526
O	0.756438	-0.609020	-1.657707
H	0.158022	-1.338253	-1.416723
H	0.169599	0.181826	-1.709056
O	-2.053578	-0.161154	0.775415
H	-1.272810	-0.344287	1.355906
H	-2.804129	-0.031894	1.357483
O	1.204024	2.711613	0.258017
H	1.617296	1.848429	0.436060
H	1.820743	3.178578	-0.307748

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	0.966596
O1	H2	0.974607
H4	O11	0.958672
O5	H6	0.979788
O5	H9	0.961127
O7	H10	0.974265
O7	H8	0.958274
O11	H12	1.013280
O13	H14	0.973630
O13	H15	0.986131
O16	H18	0.958560
O16	H17	0.990003
O19	H20	0.973437
O19	H21	0.958378

Total SCF energy

	Value	Units
Total Energy	-533.96706733	Eh
Nuclear Repulsion	395.23075781	Eh
Electronic Energy	-929.19782514	Eh
One Electron Energy	-1523.64373482	Eh
Two Electron Energy	594.44590969	Eh
Potential Energy	-1064.73505524	Eh
Kinetic Energy	530.76798791	Eh
Virial Ratio	2.00602727

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.04357	-0.01423	0.02935
y	-0.87364	0.04657	-0.82707
z	0.25011	0.10985	0.35996
μ [Debye]			2.29393

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-533.96706733	Eh
Dispersion correction	-0.00757349	Eh
Final Single Point Energy	-533.91557515	Eh
Nuclear Repulsion	395.23075781	Eh

JOB |

Atomic coordinates [Å]

21
/7H2O/7H2O-solo/gas CONF30_orca
O	-0.841166	1.554633	-1.286083
H	-0.223015	2.105076	-0.771534
H	-1.428155	1.162882	-0.625566
H	2.961042	-0.260453	0.433377
O	0.114987	-0.974510	2.084887
H	0.888207	-0.585493	1.625777
O	-1.205025	-2.386750	-0.642463
H	-1.786355	-2.777742	-1.296274
H	0.107347	-1.896208	1.812528
H	-1.713333	-1.671982	-0.218290
O	2.053374	0.047687	0.448898
H	1.615998	-0.255073	-0.413526
O	0.756438	-0.609020	-1.657707
H	0.158022	-1.338253	-1.416723
H	0.169599	0.181826	-1.709056
O	-2.053578	-0.161154	0.775415
H	-1.272810	-0.344287	1.355906
H	-2.804129	-0.031894	1.357483
O	1.204024	2.711613	0.258017
H	1.617296	1.848429	0.436060
H	1.820743	3.178578	-0.307748

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	0.966596
O1	H2	0.974607
H4	O11	0.958672
O5	H6	0.979788
O5	H9	0.961127
O7	H10	0.974265
O7	H8	0.958274
O11	H12	1.013280
O13	H14	0.973630
O13	H15	0.986131
O16	H18	0.958560
O16	H17	0.990003
O19	H20	0.973437
O19	H21	0.958378

Total SCF energy

	Value	Units
Total Energy	-533.96705901	Eh
Nuclear Repulsion	395.23075781	Eh
Electronic Energy	-929.19781681	Eh
One Electron Energy	-1523.64341937	Eh
Two Electron Energy	594.44560255	Eh
Potential Energy	-1064.73454400	Eh
Kinetic Energy	530.76748499	Eh
Virial Ratio	2.00602820

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.04357	-0.01418	0.02940
y	-0.87364	0.04663	-0.82701
z	0.25011	0.10993	0.36004
μ [Debye]			2.29388

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-533.96705901	Eh
Dispersion correction	-0.00757349	Eh
Final Single Point Energy	-533.91556683	Eh
Nuclear Repulsion	395.23075781	Eh

Report data

This HTML file

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