benfuresate_CONF58_gas

Title:	benfuresate_CONF58_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/369006
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_CONF58_gas
S	-2.675535	0.955551	-0.426237
O	3.199770	-1.553133	0.226570
O	-1.662243	0.243883	-1.495549
O	-1.911264	1.810445	0.449661
O	-3.738881	1.468970	-1.247645
C	3.130673	0.815463	-0.115912
C	1.806128	0.146337	-0.382286
C	3.849635	-0.340062	0.614288
C	1.965275	-1.220179	-0.197363
C	3.025204	2.059919	0.755523
C	3.818042	1.143911	-1.444446
C	0.603524	0.662488	-0.809176
C	0.940195	-2.112861	-0.444109
C	-0.441799	-0.225786	-1.042071
C	-0.276416	-1.591888	-0.872085
C	-3.268754	-0.447744	0.518618
C	-4.100297	-1.413292	-0.302562
H	4.907437	-0.417935	0.360320
H	3.761207	-0.226796	1.700974
H	4.014412	2.440296	1.016391
H	2.498593	2.859716	0.234095
H	2.484079	1.855999	1.679330
H	3.235203	1.869672	-2.012943
H	4.808964	1.570412	-1.275164
H	3.933879	0.254659	-2.065053
H	0.465467	1.724406	-0.964135
H	1.073825	-3.177302	-0.309065
H	-1.101267	-2.260434	-1.083336
H	-2.395505	-0.921586	0.969561
H	-3.851653	-0.004274	1.328318
H	-3.527451	-1.861232	-1.112538
H	-4.455368	-2.219121	0.338766
H	-4.967874	-0.920680	-0.735930

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	1.442966
S1	O3	1.636050
S1	O5	1.438407
S1	C16	1.792734
O2	C8	1.429752
O2	C9	1.347054
O3	C14	1.384094
C6	C11	1.531456
C6	C10	1.522890
C6	C7	1.507682
C6	C8	1.544453
C7	C9	1.388125
C7	C12	1.376555
C8	H18	1.090646
C8	H19	1.096146
C9	C13	1.381504
C10	H21	1.090358
C10	H20	1.091454
C10	H22	1.089871
C11	H24	1.092010
C11	H23	1.090697
C11	H25	1.090569
C12	C14	1.391392
C12	H26	1.082008
C13	H27	1.081262
C13	C15	1.390942
C14	C15	1.386536
C15	H28	1.082571
C16	C17	1.515943
C16	H29	1.091073
C16	H30	1.091811
C17	H32	1.089375
C17	H33	1.087734
C17	H31	1.088515

Total SCF energy

	Value	Units
Total Energy	-1166.08402139	Eh
Nuclear Repulsion	1436.04449347	Eh
Electronic Energy	-2602.12851486	Eh
One Electron Energy	-4448.42010927	Eh
Two Electron Energy	1846.29159441	Eh
Potential Energy	-2327.97893767	Eh
Kinetic Energy	1161.89491628	Eh
Virial Ratio	2.00360541
Dispersion correction	-0.016299584	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	10.68928	-9.87748	0.81180
y	-1.36980	0.37157	-0.99823
z	3.65041	-2.95088	0.69953
μ [Debye]			3.72252

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1166.08402139	Eh
Final Single Point Energy	-1166.10032097
Nuclear Repulsion	1436.04449347	Eh
Dispersion correction	-0.016299584	Eh

Report data

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