benfuresate_CONF46_water

Title:	benfuresate_CONF46_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/368979
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_CONF46_water
S	-2.821919	-0.273311	0.178439
O	3.580853	-1.249080	-0.022982
O	-1.591513	0.041824	1.190763
O	-2.651795	-1.597922	-0.387738
O	-3.992638	0.014023	0.980642
C	3.039978	1.052327	-0.426372
C	1.859347	0.246861	0.050151
C	4.009364	-0.095582	-0.772412
C	2.279395	-1.052824	0.293364
C	3.574840	1.907745	0.724498
C	2.736285	1.918467	-1.640024
C	0.562529	0.622543	0.326456
C	1.434005	-2.013747	0.816783
C	-0.294242	-0.341795	0.845546
C	0.123505	-1.638765	1.096214
C	-2.637672	0.953877	-1.100474
C	-3.757065	0.826107	-2.118442
H	3.961242	-0.341001	-1.837894
H	5.044856	0.119574	-0.510063
H	3.840796	1.298566	1.589896
H	4.465845	2.456324	0.413363
H	2.826832	2.634672	1.044479
H	3.643575	2.402539	-2.005696
H	2.315400	1.330209	-2.456101
H	2.023632	2.704926	-1.387759
H	0.217949	1.636451	0.159096
H	1.770608	-3.023778	1.008474
H	-0.561066	-2.360555	1.520973
H	-2.644151	1.925637	-0.606586
H	-1.660535	0.801746	-1.560934
H	-3.621688	1.600317	-2.871505
H	-3.737591	-0.136890	-2.624929
H	-4.737121	0.970129	-1.667142

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	1.447989
S1	O4	1.450549
S1	O3	1.624195
S1	C16	1.782009
O2	C9	1.353656
O2	C8	1.440772
O3	C14	1.396156
C6	C8	1.541800
C6	C7	1.506565
C6	C10	1.530464
C6	C11	1.521637
C7	C9	1.387362
C7	C12	1.378121
C8	H19	1.089662
C8	H18	1.094440
C9	C13	1.382760
C10	H20	1.091213
C10	H21	1.091620
C10	H22	1.091021
C11	H25	1.090885
C11	H23	1.091429
C11	H24	1.090492
C12	H26	1.083861
C12	C14	1.390489
C13	H27	1.081762
C13	C15	1.391439
C14	C15	1.385452
C15	H28	1.081683
C16	H30	1.090855
C16	H29	1.090085
C16	C17	1.518428
C17	H31	1.088500
C17	H33	1.088542
C17	H32	1.088242

Solvation input


CPCM Dielectric	-0.03510498Eh
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	-1166.10126266	Eh
Nuclear Repulsion	1425.82939296	Eh
Electronic Energy	-2591.93065562	Eh
One Electron Energy	-4428.23352678	Eh
Two Electron Energy	1836.30287115	Eh
Potential Energy	-2327.94470538	Eh
Kinetic Energy	1161.84344272	Eh
Virial Ratio	2.00366471
Dispersion correction	-0.015838421	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	12.13660	-10.10905	2.02755
y	13.74307	-11.41190	2.33118
z	-10.99111	9.17493	-1.81618
μ [Debye]			9.10937

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1166.10126266	Eh
Final Single Point Energy	-1166.11710108
CPCM Dielectric	-0.03510498	Eh
Nuclear Repulsion	1425.82939296	Eh
Dispersion correction	-0.015838421	Eh

Report data

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