benfuresate_CONF53_water

Title:	benfuresate_CONF53_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/368975
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_water
S	-2.670013	0.185216	-0.539997
O	3.605958	-1.145885	-0.500501
O	-1.668207	-0.295347	0.647510
O	-2.098738	1.359098	-1.174700
O	-2.977885	-0.959668	-1.378941
C	3.150691	1.043020	0.437502
C	1.917709	0.200042	0.245580
C	4.241566	0.088583	-0.115394
C	2.279388	-1.029303	-0.283217
C	3.377100	1.352001	1.916551
C	3.086432	2.339329	-0.366274
C	0.596505	0.471410	0.532950
C	1.351025	-2.023499	-0.537298
C	-0.338483	-0.528295	0.291356
C	0.019470	-1.757284	-0.238179
C	-4.069125	0.625039	0.466523
C	-4.658433	-0.542554	1.231795
H	4.739483	0.502160	-0.994389
H	5.003187	-0.142196	0.631187
H	4.310251	1.900760	2.055987
H	2.567349	1.966460	2.312853
H	3.431244	0.440076	2.512332
H	2.275854	2.978118	-0.012290
H	4.018370	2.898413	-0.264567
H	2.924521	2.143909	-1.426881
H	0.294265	1.421715	0.956332
H	1.642489	-2.981358	-0.946322
H	-0.729430	-2.520587	-0.399022
H	-3.741685	1.432130	1.122410
H	-4.788144	1.042928	-0.241223
H	-3.968144	-0.941072	1.971577
H	-5.541064	-0.187589	1.760971
H	-4.972503	-1.345686	0.568959

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	1.778775
S1	O4	1.451620
S1	O5	1.452368
S1	O3	1.626262
O2	C8	1.440908
O2	C9	1.349293
O3	C14	1.396165
C6	C10	1.527847
C6	C11	1.526631
C6	C8	1.551339
C6	C7	1.505885
C7	C9	1.386264
C7	C12	1.379058
C8	H19	1.091196
C8	H18	1.091604
C9	C13	1.383778
C10	H20	1.091490
C10	H21	1.091014
C10	H22	1.090639
C11	H23	1.091051
C11	H24	1.091525
C11	H25	1.090546
C12	H26	1.083366
C12	C14	1.389957
C13	H27	1.081548
C13	C15	1.390461
C14	C15	1.385262
C15	H28	1.081366
C16	H29	1.090321
C16	H30	1.092027
C16	C17	1.515321
C17	H32	1.088607
C17	H33	1.087664
C17	H31	1.087471

Solvation input


CPCM Dielectric	-0.03233352Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
S	2.4900
O	1.5200
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1166.09948795	Eh
Nuclear Repulsion	1421.67007355	Eh
Electronic Energy	-2587.76956150	Eh
One Electron Energy	-4420.88327631	Eh
Two Electron Energy	1833.11371481	Eh
Potential Energy	-2327.95111504	Eh
Kinetic Energy	1161.85162709	Eh
Virial Ratio	2.00365611
Dispersion correction	-0.015430772	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	6.84327	-6.84589	-0.00261
y	8.00759	-7.02305	0.98454
z	9.17641	-7.09710	2.07930
μ [Debye]			5.84769

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1166.09948795	Eh
Final Single Point Energy	-1166.11491872
CPCM Dielectric	-0.03233352	Eh
Nuclear Repulsion	1421.67007355	Eh
Dispersion correction	-0.015430772	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License