bensulide_CONF68_gas

Title:	bensulide_CONF68_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/379692
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_CONF68_gas
S	-1.794116	2.453730	0.914597
S	1.137461	0.562992	-2.353771
S	-0.221846	-1.819654	-0.326113
P	1.310009	-0.731669	-0.724984
O	1.830222	0.233348	0.442634
O	2.662259	-1.487801	-1.128927
O	-2.882831	3.206212	0.325775
O	-1.130983	2.865688	2.135496
N	-0.620426	2.354064	-0.228028
C	-0.866794	2.364324	-1.648768
C	-0.624676	1.029253	-2.334069
C	1.805077	-0.162698	1.837392
C	2.631494	-2.584388	-2.069718
C	-2.403935	0.806482	1.184797
C	2.100835	1.089430	2.635114
C	2.797029	-1.277440	2.106086
C	2.863472	-3.872117	-1.308196
C	3.680103	-2.307746	-3.124942
C	-1.995568	0.095764	2.301953
C	-3.309220	0.265900	0.282810
C	-2.484445	-1.185661	2.503186
C	-3.783181	-1.018061	0.488090
C	-3.371725	-1.743873	1.597002
H	-0.242690	3.132562	-2.111204
H	-1.898612	2.674272	-1.815857
H	-1.195487	0.218009	-1.877304
H	-0.915983	1.094638	-3.383350
H	0.794469	-0.517371	2.062534
H	1.644857	-2.625827	-2.543927
H	0.299630	2.093274	0.099479
H	2.086290	0.856177	3.699767
H	1.357286	1.867351	2.463149
H	3.087218	1.486578	2.393659
H	2.518597	-2.200532	1.598915
H	3.802109	-0.997389	1.790829
H	2.823292	-1.488671	3.175274
H	2.072902	-4.037544	-0.576658
H	3.823410	-3.854463	-0.790846
H	2.866147	-4.718795	-1.995108
H	4.675185	-2.239776	-2.684885
H	3.689948	-3.113613	-3.858949
H	3.470234	-1.376980	-3.651342
H	-1.320493	0.544736	3.017478
H	-3.659650	0.845344	-0.560875
H	-2.174275	-1.746107	3.374680
H	-4.487393	-1.447395	-0.211378
H	-3.751206	-2.743908	1.758240

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	C14	1.777164
S1	O8	1.449155
S1	O7	1.448531
S1	N9	1.641059
S2	P4	2.087790
S2	C11	1.822886
S3	P4	1.920778
P4	O6	1.601089
P4	O5	1.601628
O5	C12	1.450115
O6	C13	1.445177
N9	H30	1.010829
N9	C10	1.441979
C10	H24	1.092494
C10	C11	1.520090
C10	H25	1.090245
C11	H27	1.090929
C11	H26	1.092051
C12	H28	1.094445
C12	C15	1.513822
C12	C16	1.516184
C13	C18	1.513146
C13	H29	1.095465
C13	C17	1.513927
C14	C20	1.387570
C14	C19	1.385612
C15	H33	1.090403
C15	H32	1.089770
C15	H31	1.090002
C16	H35	1.089955
C16	H36	1.090170
C16	H34	1.089424
C17	H39	1.090284
C17	H38	1.090616
C17	H37	1.089732
C18	H40	1.090164
C18	H41	1.090085
C18	H42	1.089710
C19	H43	1.081332
C19	C21	1.386198
C20	C22	1.383956
C20	H44	1.081832
C21	C23	1.385654
C21	H45	1.081576
C22	C23	1.387727
C22	H46	1.081433
C23	H47	1.081699

Total SCF energy

	Value	Units
Total Energy	-2439.75540630	Eh
Nuclear Repulsion	3005.44664868	Eh
Electronic Energy	-5445.20205498	Eh
One Electron Energy	-9338.05562528	Eh
Two Electron Energy	3892.85357030	Eh
Potential Energy	-4872.54215558	Eh
Kinetic Energy	2432.78674929	Eh
Virial Ratio	2.00286448
Dispersion correction	-0.032472254	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	17.28095	-16.41576	0.86519
y	-16.74458	14.90303	-1.84155
z	0.19052	-1.00423	-0.81372
μ [Debye]			5.56995

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2439.7554063	Eh
Final Single Point Energy	-2439.78787855
Nuclear Repulsion	3005.44664868	Eh
Dispersion correction	-0.032472254	Eh

Report data

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