bensulide_CONF326_gas

Title:	bensulide_CONF326_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/379704
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_CONF326_gas
S	-1.721481	1.499840	1.248488
S	1.230876	0.406716	-2.048385
S	0.490493	-2.379825	-0.189718
P	1.864380	-1.162720	-0.779845
O	2.723388	-0.414505	0.334817
O	3.004802	-1.907080	-1.600869
O	-1.643528	2.882336	0.826989
O	-1.095999	1.029403	2.467478
N	-1.095028	0.589383	0.030477
C	-1.427531	0.866640	-1.349117
C	-0.538818	0.061896	-2.283661
C	2.147599	0.219228	1.507238
C	4.137636	-1.214685	-2.174830
C	-3.440794	1.049870	1.329757
C	2.128680	1.719488	1.313387
C	2.978817	-0.219751	2.692965
C	4.169480	-1.539011	-3.653448
C	5.385430	-1.651661	-1.435863
C	-4.396123	1.848335	0.719584
C	-3.794893	-0.122600	1.985169
C	-5.727252	1.458102	0.760078
C	-5.125378	-0.503448	2.015416
C	-6.090739	0.284792	1.402844
H	-1.287700	1.931160	-1.532260
H	-2.471854	0.622559	-1.586684
H	-0.707661	-1.010359	-2.178787
H	-0.765329	0.330119	-3.315696
H	1.127349	-0.145265	1.639501
H	4.015664	-0.132249	-2.053771
H	-0.965200	-0.392370	0.264900
H	1.518448	2.004843	0.458496
H	3.137092	2.110906	1.171252
H	1.698701	2.192193	2.195481
H	2.568087	0.213168	3.604814
H	2.969561	-1.303912	2.801599
H	4.014011	0.111997	2.597933
H	5.012177	-1.035558	-4.127935
H	3.256517	-1.205238	-4.145469
H	4.280516	-2.611483	-3.817006
H	5.324060	-1.399313	-0.378459
H	5.536436	-2.727682	-1.527372
H	6.259774	-1.151258	-1.852982
H	-4.108406	2.771106	0.234644
H	-3.044049	-0.723900	2.480582
H	-6.481558	2.077444	0.293625
H	-5.410629	-1.413168	2.526227
H	-7.130142	-0.013982	1.434414

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	N9	1.644666
S1	O7	1.447423
S1	O8	1.448612
S1	C14	1.779077
S2	P4	2.115101
S2	C11	1.818261
S3	P4	1.927994
P4	O6	1.590193
P4	O5	1.593798
O5	C12	1.451799
O6	C13	1.446428
N9	C10	1.445929
N9	H30	1.017668
C10	H25	1.098464
C10	H24	1.089173
C10	C11	1.520130
C11	H26	1.090522
C11	H27	1.090113
C12	H28	1.091448
C12	C15	1.512850
C12	C16	1.513134
C13	C17	1.514105
C13	C18	1.514599
C13	H29	1.095993
C14	C19	1.386546
C14	C20	1.389114
C15	H33	1.089230
C15	H31	1.088416
C15	H32	1.091011
C16	H34	1.089764
C16	H36	1.091199
C16	H35	1.089629
C17	H37	1.090294
C17	H39	1.090540
C17	H38	1.089491
C18	H40	1.088829
C18	H41	1.090412
C18	H42	1.090353
C19	C21	1.387741
C19	H43	1.081413
C20	C22	1.384251
C20	H44	1.082018
C21	H45	1.081730
C21	C23	1.386336
C22	C23	1.388700
C22	H46	1.081613
C23	H47	1.081952

Total SCF energy

	Value	Units
Total Energy	-2439.75647843	Eh
Nuclear Repulsion	2896.59434467	Eh
Electronic Energy	-5336.35082310	Eh
One Electron Energy	-9120.58522308	Eh
Two Electron Energy	3784.23439998	Eh
Potential Energy	-4872.52435087	Eh
Kinetic Energy	2432.76787244	Eh
Virial Ratio	2.00287270
Dispersion correction	-0.028805119	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	15.93822	-16.54171	-0.60349
y	-0.23871	0.10750	-0.13121
z	-4.09298	2.96687	-1.12611
μ [Debye]			3.26455

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2439.75647843	Eh
Final Single Point Energy	-2439.78528355
Nuclear Repulsion	2896.59434467	Eh
Dispersion correction	-0.028805119	Eh

Report data

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