benfuresate_CONF53_gas

Title:	benfuresate_CONF53_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/369007
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_CONF53_gas
S	-2.629028	0.125159	-0.620060
O	3.617860	-1.149516	-0.335068
O	-1.680291	-0.281957	0.651411
O	-2.043490	1.264598	-1.284570
O	-2.947712	-1.071431	-1.363400
C	3.138466	1.067211	0.425759
C	1.900209	0.219700	0.274038
C	4.139765	0.180268	-0.345819
C	2.289320	-1.049672	-0.129634
C	3.518286	1.168827	1.906502
C	3.015806	2.453783	-0.192139
C	0.574313	0.496117	0.521050
C	1.379956	-2.078232	-0.287933
C	-0.346357	-0.533482	0.366246
C	0.041455	-1.801851	-0.033458
C	-4.048276	0.641769	0.336913
C	-4.681979	-0.477177	1.141855
H	4.230295	0.514170	-1.386187
H	5.135308	0.165644	0.100137
H	4.446953	1.729663	2.032467
H	2.739457	1.681775	2.472338
H	3.656052	0.183056	2.352480
H	2.282063	3.058357	0.342802
H	3.967460	2.987150	-0.148355
H	2.702924	2.399822	-1.234913
H	0.245504	1.479870	0.831368
H	1.693087	-3.062829	-0.606362
H	-0.704232	-2.576389	-0.149285
H	-3.719362	1.472931	0.961029
H	-4.740362	1.041834	-0.407099
H	-4.004276	-0.862555	1.900491
H	-5.567633	-0.095751	1.648747
H	-4.990820	-1.300844	0.501723

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	C16	1.788001
S1	O4	1.443173
S1	O5	1.444279
S1	O3	1.637829
O2	C9	1.348032
O2	C8	1.428575
O3	C14	1.387070
C6	C10	1.532054
C6	C11	1.522966
C6	C7	1.508169
C6	C8	1.544215
C7	C9	1.387683
C7	C12	1.376743
C8	H18	1.096381
C8	H19	1.090961
C9	C13	1.382005
C10	H20	1.092166
C10	H21	1.090807
C10	H22	1.090697
C11	H23	1.090894
C11	H24	1.091807
C11	H25	1.090039
C12	H26	1.082674
C12	C14	1.389846
C13	H27	1.081147
C13	C15	1.390226
C14	C15	1.385251
C15	H28	1.081376
C16	H29	1.090200
C16	H30	1.092057
C16	C17	1.517086
C17	H32	1.089407
C17	H33	1.087924
C17	H31	1.087808

Total SCF energy

	Value	Units
Total Energy	-1166.08355854	Eh
Nuclear Repulsion	1424.42165610	Eh
Electronic Energy	-2590.50521464	Eh
One Electron Energy	-4425.63035141	Eh
Two Electron Energy	1835.12513677	Eh
Potential Energy	-2327.97986411	Eh
Kinetic Energy	1161.89630557	Eh
Virial Ratio	2.00360381
Dispersion correction	-0.015519177	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	6.62709	-6.66034	-0.03325
y	8.45211	-7.72673	0.72538
z	8.62850	-7.40899	1.21951
μ [Debye]			3.60763

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1166.08355854	Eh
Final Single Point Energy	-1166.09907771
Nuclear Repulsion	1424.4216561	Eh
Dispersion correction	-0.015519177	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License