bensulide_CONF391_gas

Title:	bensulide_CONF391_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/379701
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_CONF391_gas
S	-2.382779	-0.408938	-0.987263
S	1.671142	1.821511	-0.454708
S	1.526682	-0.852676	1.659728
P	2.392426	-0.078479	0.109471
O	3.959552	0.187921	0.238642
O	2.449336	-0.938323	-1.217603
O	-2.093487	-1.826022	-1.068185
O	-2.620151	0.397439	-2.165422
N	-1.111725	0.267637	-0.181832
C	-1.081815	1.693421	0.062740
C	0.255705	2.110208	0.646645
C	4.475932	0.932761	1.362046
C	1.328313	-1.709033	-1.724574
C	-3.779774	-0.199664	0.094724
C	5.416967	1.985003	0.814754
C	5.142971	-0.034104	2.318429
C	1.835542	-3.109204	-1.988547
C	0.784140	-1.021178	-2.956605
C	-3.972957	-1.101397	1.133292
C	-4.632306	0.879152	-0.087895
C	-5.030679	-0.908052	2.006376
C	-5.688267	1.062124	0.792929
C	-5.884855	0.173920	1.839282
H	-1.865134	2.012233	0.764335
H	-1.251790	2.211592	-0.880414
H	0.243589	3.185515	0.827911
H	0.447844	1.620008	1.602109
H	3.648074	1.431405	1.879737
H	0.551693	-1.757017	-0.959934
H	-0.749507	-0.312360	0.570997
H	6.243273	1.527737	0.269744
H	5.836204	2.570696	1.633203
H	4.894795	2.666283	0.143630
H	5.965797	-0.559567	1.832762
H	5.545617	0.507481	3.174769
H	4.431050	-0.770351	2.689052
H	2.633610	-3.109092	-2.731899
H	1.019688	-3.725693	-2.365110
H	2.211039	-3.569761	-1.075409
H	0.438509	-0.014019	-2.729718
H	1.539838	-0.962590	-3.740914
H	-0.067009	-1.582092	-3.340385
H	-3.316780	-1.953614	1.250006
H	-4.484911	1.557634	-0.916823
H	-5.193242	-1.607638	2.815075
H	-6.361687	1.897237	0.654913
H	-6.711155	0.319143	2.522329

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	1.649864
S1	O7	1.448574
S1	C14	1.779350
S1	O8	1.447290
S2	P4	2.109149
S2	C11	1.816531
S3	P4	1.937057
P4	O5	1.594847
P4	O6	1.582307
O5	C12	1.443424
O6	C13	1.451794
N9	C10	1.446917
N9	H30	1.017030
C10	C11	1.517767
C10	H25	1.089464
C10	H24	1.098847
C11	H27	1.090928
C11	H26	1.090545
C12	C15	1.514031
C12	C16	1.514740
C12	H28	1.096357
C13	H29	1.090924
C13	C18	1.512339
C13	C17	1.512429
C14	C19	1.388908
C14	C20	1.387085
C15	H32	1.090254
C15	H33	1.089593
C15	H31	1.090371
C16	H34	1.090425
C16	H35	1.090301
C16	H36	1.089152
C17	H37	1.090635
C17	H38	1.089714
C17	H39	1.089464
C18	H41	1.090712
C18	H40	1.088718
C18	H42	1.089204
C19	C21	1.385075
C19	H43	1.081880
C20	H44	1.081288
C20	C22	1.387221
C21	C23	1.388597
C21	H45	1.081592
C22	H46	1.081645
C22	C23	1.386509
C23	H47	1.081857

Total SCF energy

	Value	Units
Total Energy	-2439.75842814	Eh
Nuclear Repulsion	2893.73724685	Eh
Electronic Energy	-5333.49567499	Eh
One Electron Energy	-9114.81468617	Eh
Two Electron Energy	3781.31901118	Eh
Potential Energy	-4872.52850761	Eh
Kinetic Energy	2432.77007948	Eh
Virial Ratio	2.00287259
Dispersion correction	-0.028770441	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	12.67733	-13.20281	-0.52547
y	1.77699	-0.50867	1.26831
z	3.69073	-2.16338	1.52735
μ [Debye]			5.22000

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2439.75842814	Eh
Final Single Point Energy	-2439.78719858
Nuclear Repulsion	2893.73724685	Eh
Dispersion correction	-0.028770441	Eh

Report data

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