benfuresate_CONF51_gas

Title:	benfuresate_CONF51_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/369008
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_CONF51_gas
S	-2.840360	-0.254441	0.254996
O	3.531864	-1.322026	0.090280
O	-1.588845	0.218814	1.189304
O	-2.728711	-1.668029	-0.016172
O	-3.991122	0.300803	0.915549
C	3.060154	0.947395	-0.510380
C	1.858634	0.224557	0.045130
C	3.986973	-0.264952	-0.754107
C	2.244447	-1.061525	0.391773
C	3.639305	1.888458	0.550076
C	2.776608	1.706180	-1.800847
C	0.575029	0.655822	0.300771
C	1.371710	-1.950015	0.991906
C	-0.313555	-0.233360	0.896463
C	0.075115	-1.518402	1.243519
C	-2.534874	0.645862	-1.264207
C	-3.634547	0.358992	-2.274210
H	3.922625	-0.596079	-1.797396
H	5.033083	-0.060698	-0.521908
H	4.546249	2.375164	0.185110
H	2.922474	2.669041	0.808023
H	3.887950	1.353347	1.467027
H	2.325319	1.059118	-2.553747
H	2.095184	2.540107	-1.625475
H	3.693932	2.123772	-2.220310
H	0.257377	1.664591	0.063082
H	1.683245	-2.950832	1.257168
H	-0.634164	-2.186653	1.710733
H	-2.492505	1.703353	-1.002190
H	-1.558266	0.337261	-1.639299
H	-3.671282	-0.697718	-2.531676
H	-4.610127	0.659199	-1.896431
H	-3.440463	0.920717	-3.186713

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	O5	1.438360
S1	O4	1.443686
S1	O3	1.631929
S1	C16	1.792162
O2	C9	1.347665
O2	C8	1.427417
O3	C14	1.384407
C6	C7	1.508223
C6	C8	1.545374
C6	C11	1.523633
C6	C10	1.531529
C7	C9	1.386730
C7	C12	1.378036
C8	H19	1.090863
C8	H18	1.096466
C9	C13	1.382477
C10	H20	1.092076
C10	H22	1.090398
C10	H21	1.090731
C11	H23	1.090509
C11	H25	1.091703
C11	H24	1.091113
C12	H26	1.083981
C12	C14	1.391070
C13	H27	1.081227
C13	C15	1.389517
C14	C15	1.386667
C15	H28	1.080706
C16	H30	1.090730
C16	H29	1.090291
C16	C17	1.520421
C17	H33	1.088974
C17	H32	1.088392
C17	H31	1.088244

Total SCF energy

	Value	Units
Total Energy	-1166.08308789	Eh
Nuclear Repulsion	1428.45574892	Eh
Electronic Energy	-2594.53883680	Eh
One Electron Energy	-4433.09350710	Eh
Two Electron Energy	1838.55467029	Eh
Potential Energy	-2327.97635807	Eh
Kinetic Energy	1161.89327018	Eh
Virial Ratio	2.00360603
Dispersion correction	-0.015921981	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	12.87496	-11.33229	1.54267
y	11.37624	-10.25535	1.12089
z	-12.81396	11.38303	-1.43093
μ [Debye]			6.05982

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1166.08308789	Eh
Final Single Point Energy	-1166.09900987
Nuclear Repulsion	1428.45574892	Eh
Dispersion correction	-0.015921981	Eh

Report data

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