bensulide_CONF644_gas

Title:	bensulide_CONF644_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/379695
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C14H24NO4PS3
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

47
bensulide_CONF644_gas
S	-1.954512	1.664144	1.023223
S	0.501249	-1.169834	-1.770279
S	2.240639	-2.559499	0.799994
P	2.131681	-1.113484	-0.464249
O	2.033719	0.361203	0.136058
O	3.325722	-0.958125	-1.516160
O	-1.709748	2.928137	0.361388
O	-1.476379	1.422874	2.374830
N	-1.398220	0.508832	-0.028573
C	-1.146382	-0.825583	0.482740
C	-0.814254	-1.770593	-0.658877
C	2.692476	0.753349	1.368389
C	3.864899	-2.106087	-2.209469
C	-3.696665	1.326522	1.015297
C	2.141405	2.116763	1.722885
C	4.198854	0.752955	1.197088
C	5.213929	-2.437441	-1.606838
C	3.930946	-1.752867	-3.680254
C	-4.436742	1.673911	-0.107368
C	-4.293741	0.742754	2.120484
C	-5.796870	1.421570	-0.120683
C	-5.658859	0.492080	2.094405
C	-6.407169	0.828734	0.977851
H	-2.054329	-1.197572	0.964357
H	-0.353773	-0.851255	1.234999
H	-0.521034	-2.743281	-0.264610
H	-1.676240	-1.903396	-1.313260
H	2.412845	0.028922	2.139339
H	3.192629	-2.960009	-2.071203
H	-0.633638	0.882489	-0.584598
H	2.580459	2.452734	2.662177
H	1.061438	2.092794	1.856607
H	2.383315	2.853264	0.955962
H	4.587538	-0.248329	1.012321
H	4.502181	1.401505	0.375006
H	4.668254	1.120512	2.109785
H	5.900193	-1.594407	-1.696962
H	5.656129	-3.290126	-2.122649
H	5.114858	-2.697072	-0.553302
H	4.333385	-2.592423	-4.247155
H	2.941597	-1.524421	-4.076162
H	4.577771	-0.891249	-3.848826
H	-3.956359	2.140945	-0.956474
H	-3.705068	0.496927	2.993495
H	-6.384222	1.691310	-0.987990
H	-6.136129	0.038164	2.952321
H	-7.471485	0.634945	0.962924

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

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
S1	O7	1.447623
S1	C14	1.774584
S1	O8	1.453845
S1	N9	1.658458
S2	C11	1.823917
S2	P4	2.089784
S3	P4	1.923835
P4	O6	1.598871
P4	O5	1.595201
O5	C12	1.451337
O6	C13	1.445409
N9	C10	1.451043
N9	H30	1.016548
C10	H25	1.093061
C10	H24	1.093023
C10	C11	1.518763
C11	H26	1.089746
C11	H27	1.090355
C12	C16	1.516087
C12	C15	1.512694
C12	H28	1.094236
C13	H29	1.095558
C13	C18	1.514046
C13	C17	1.514213
C14	C20	1.385180
C14	C19	1.388802
C15	H32	1.088478
C15	H31	1.089915
C15	H33	1.090470
C16	H36	1.090161
C16	H35	1.090157
C16	H34	1.089855
C17	H39	1.089569
C17	H37	1.090774
C17	H38	1.090263
C18	H40	1.090040
C18	H41	1.089836
C18	H42	1.090497
C19	H43	1.081605
C19	C21	1.383402
C20	H44	1.081256
C20	C22	1.388188
C21	H45	1.081648
C21	C23	1.389495
C22	H46	1.081594
C22	C23	1.385639
C23	H47	1.081918

Total SCF energy

	Value	Units
Total Energy	-2439.75758640	Eh
Nuclear Repulsion	2850.70223155	Eh
Electronic Energy	-5290.45981795	Eh
One Electron Energy	-9028.68729774	Eh
Two Electron Energy	3738.22747979	Eh
Potential Energy	-4872.53845961	Eh
Kinetic Energy	2432.78087321	Eh
Virial Ratio	2.00286779
Dispersion correction	-0.027520874	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	17.54421	-18.08755	-0.54334
y	-3.74235	2.72825	-1.01410
z	-3.94100	3.17819	-0.76281
μ [Debye]			3.50868

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2439.7575864	Eh
Final Single Point Energy	-2439.78510727
Nuclear Repulsion	2850.70223155	Eh
Dispersion correction	-0.027520874	Eh

Report data

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