benfuresate_CONF32_gas

Title:	benfuresate_CONF32_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/369013
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C12H16O4S
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

33
benfuresate_CONF32_gas
S	-2.872465	-0.498209	-0.021901
O	3.540096	-1.212902	0.154444
O	-1.707840	0.055948	0.986142
O	-2.615422	-1.884591	-0.326245
O	-4.099624	-0.071578	0.596005
C	2.982606	1.024357	-0.485193
C	1.791808	0.242858	0.012395
C	3.976515	-0.141008	-0.682386
C	2.227704	-1.017693	0.391649
C	3.464714	1.986884	0.604161
C	2.729693	1.774130	-1.786874
C	0.475374	0.606821	0.200048
C	1.375283	-1.944607	0.962241
C	-0.394332	-0.321994	0.763696
C	0.047328	-1.580208	1.146301
C	-2.575254	0.479722	-1.494010
C	-2.815530	1.960833	-1.276583
H	3.969086	-0.483015	-1.723971
H	5.001391	0.115632	-0.411452
H	3.697139	1.459085	1.529587
H	4.362762	2.519092	0.283439
H	2.699519	2.730052	0.831547
H	2.347395	1.110280	-2.562853
H	2.003609	2.576093	-1.645141
H	3.647363	2.234331	-2.158412
H	0.120503	1.595954	-0.066047
H	1.726315	-2.924554	1.254751
H	-0.646308	-2.281156	1.588311
H	-1.559459	0.259539	-1.826339
H	-3.257386	0.066934	-2.239983
H	-3.838304	2.153140	-0.960855
H	-2.147990	2.377035	-0.524239
H	-2.643364	2.496772	-2.209063

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	O4	1.442481
S1	O5	1.438659
S1	O3	1.636946
S1	C16	1.792146
O2	C9	1.347867
O2	C8	1.428182
O3	C14	1.384784
C6	C7	1.508753
C6	C8	1.544285
C6	C11	1.523318
C6	C10	1.531528
C7	C9	1.386661
C7	C12	1.378652
C8	H19	1.090706
C8	H18	1.096323
C9	C13	1.382522
C10	H21	1.092061
C10	H20	1.090416
C10	H22	1.090654
C11	H23	1.090409
C11	H25	1.091762
C11	H24	1.091069
C12	H26	1.084031
C12	C14	1.391684
C13	H27	1.081241
C13	C15	1.389291
C14	C15	1.387282
C15	H28	1.080663
C16	H29	1.091221
C16	C17	1.516145
C16	H30	1.091867
C17	H31	1.087535
C17	H33	1.089216
C17	H32	1.088511

Total SCF energy

	Value	Units
Total Energy	-1166.08312878	Eh
Nuclear Repulsion	1437.18298171	Eh
Electronic Energy	-2603.26611049	Eh
One Electron Energy	-4450.50810395	Eh
Two Electron Energy	1847.24199347	Eh
Potential Energy	-2327.96819370	Eh
Kinetic Energy	1161.88506492	Eh
Virial Ratio	2.00361315
Dispersion correction	-0.016412351	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	14.24427	-12.70660	1.53767
y	15.73353	-14.36840	1.36513
z	-9.63155	8.39561	-1.23594
μ [Debye]			6.09795

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1166.08312878	Eh
Final Single Point Energy	-1166.09954113
Nuclear Repulsion	1437.18298171	Eh
Dispersion correction	-0.016412351	Eh

Report data

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