benfuresate_CONF29_gas

Title:	benfuresate_CONF29_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/369015
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_CONF29_gas
S	-2.957304	-0.286308	0.349822
O	3.434365	-1.457917	-0.104554
O	-1.609531	0.256150	1.090892
O	-3.096333	-1.703427	0.586349
O	-3.965114	0.648655	0.772967
C	3.048517	0.858412	-0.574186
C	1.843601	0.169109	0.013175
C	4.118373	-0.215623	-0.275451
C	2.159012	-1.165608	0.218705
C	3.379303	2.186861	0.094248
C	2.854468	1.047719	-2.081393
C	0.574964	0.631583	0.281106
C	1.233016	-2.064123	0.712883
C	-0.366308	-0.265042	0.778538
C	-0.045544	-1.596958	1.000605
C	-2.584386	-0.048088	-1.389079
C	-2.466551	1.408602	-1.788921
H	4.849245	-0.329067	-1.077030
H	4.654937	0.019800	0.650855
H	4.318070	2.594690	-0.285480
H	2.603660	2.928795	-0.101271
H	3.469396	2.078016	1.175173
H	2.662685	0.098113	-2.582382
H	2.008076	1.705923	-2.282978
H	3.740166	1.496761	-2.535661
H	0.307243	1.671465	0.135544
H	1.492167	-3.099559	0.885563
H	-0.781079	-2.272380	1.412479
H	-1.680526	-0.618999	-1.607815
H	-3.410549	-0.540508	-1.906255
H	-1.636483	1.903877	-1.289680
H	-2.291403	1.472968	-2.862244
H	-3.377392	1.958075	-1.562252

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	O3	1.630931
S1	O4	1.443434
S1	C16	1.794323
S1	O5	1.438363
O2	C8	1.428414
O2	C9	1.347763
O3	C14	1.383766
C6	C11	1.531393
C6	C10	1.523483
C6	C7	1.507300
C6	C8	1.545117
C7	C9	1.386793
C7	C12	1.376630
C8	H18	1.090675
C8	H19	1.096069
C9	C13	1.381669
C10	H20	1.091697
C10	H22	1.090121
C10	H21	1.091016
C11	H25	1.091998
C11	H24	1.090985
C11	H23	1.090652
C12	H26	1.083613
C12	C14	1.391894
C13	H27	1.081252
C13	C15	1.391310
C14	C15	1.387877
C15	H28	1.080207
C16	H29	1.091214
C16	H30	1.092014
C16	C17	1.515158
C17	H31	1.087912
C17	H32	1.089423
C17	H33	1.087626

Total SCF energy

	Value	Units
Total Energy	-1166.08242059	Eh
Nuclear Repulsion	1437.47992344	Eh
Electronic Energy	-2603.56234403	Eh
One Electron Energy	-4450.99757268	Eh
Two Electron Energy	1847.43522865	Eh
Potential Energy	-2327.97634829	Eh
Kinetic Energy	1161.89392770	Eh
Virial Ratio	2.00360488
Dispersion correction	-0.016555483	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	15.67829	-13.92261	1.75567
y	11.69377	-10.91567	0.77810
z	-12.87436	11.39589	-1.47847
μ [Debye]			6.16023

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1166.08242059	Eh
Final Single Point Energy	-1166.09897607
Nuclear Repulsion	1437.47992344	Eh
Dispersion correction	-0.016555483	Eh

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