benfuresate_CONF60_water

Title:	benfuresate_CONF60_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/368971
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_CONF60_water
S	-2.654058	0.336528	0.010974
O	3.575922	-1.438947	0.287806
O	-1.473296	0.129108	-1.091115
O	-2.128438	0.035803	1.329352
O	-3.206577	1.650694	-0.244301
C	3.364612	0.918755	-0.101315
C	2.054306	0.184681	-0.217570
C	4.215095	-0.178109	0.570219
C	2.285388	-1.169005	-0.018598
C	3.288305	2.175487	0.753077
C	3.885435	1.252575	-1.501153
C	0.794843	0.634260	-0.549996
C	1.282956	-2.114028	-0.142187
C	-0.214021	-0.311714	-0.683195
C	0.011744	-1.663491	-0.484862
C	-3.808548	-0.917837	-0.505666
C	-5.076931	-0.862362	0.326278
H	5.239152	-0.220644	0.198003
H	4.241942	-0.042846	1.656652
H	4.278687	2.615521	0.881632
H	2.652567	2.927928	0.283791
H	2.883065	1.961423	1.742770
H	3.985931	0.357843	-2.117913
H	3.204468	1.935981	-2.011328
H	4.863884	1.732715	-1.443168
H	0.593591	1.685372	-0.720399
H	1.471153	-3.167689	0.016336
H	-0.796828	-2.374599	-0.600987
H	-4.010845	-0.743477	-1.563006
H	-3.297341	-1.876371	-0.404684
H	-4.879931	-1.028494	1.384025
H	-5.599514	0.084863	0.207400
H	-5.742260	-1.653776	-0.014852

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	1.448266
S1	O4	1.450804
S1	O3	1.628442
S1	C16	1.781347
O2	C8	1.441531
O2	C9	1.353599
O3	C14	1.395169
C6	C11	1.530437
C6	C10	1.521573
C6	C7	1.506414
C6	C8	1.541879
C7	C9	1.387607
C7	C12	1.377997
C8	H18	1.090434
C8	H19	1.095150
C9	C13	1.383189
C10	H21	1.091128
C10	H20	1.091335
C10	H22	1.090658
C11	H25	1.091448
C11	H24	1.091347
C11	H23	1.091347
C12	C14	1.389394
C12	H26	1.083686
C13	H27	1.082012
C13	C15	1.391542
C14	C15	1.384777
C15	H28	1.083027
C16	H30	1.091017
C16	H29	1.090547
C16	C17	1.517895
C17	H31	1.088686
C17	H33	1.088746
C17	H32	1.088329

Solvation input


CPCM Dielectric	-0.03386892Eh
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	-1166.09913236	Eh
Nuclear Repulsion	1415.91768775	Eh
Electronic Energy	-2582.01682011	Eh
One Electron Energy	-4409.14797067	Eh
Two Electron Energy	1827.13115056	Eh
Potential Energy	-2327.94097924	Eh
Kinetic Energy	1161.84184687	Eh
Virial Ratio	2.00366426
Dispersion correction	-0.015407997	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	7.52872	-7.16529	0.36343
y	2.38289	-3.46135	-1.07846
z	-0.68311	-0.13215	-0.81526
μ [Debye]			3.55834

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1166.09913236	Eh
Final Single Point Energy	-1166.11454036
CPCM Dielectric	-0.03386892	Eh
Nuclear Repulsion	1415.91768775	Eh
Dispersion correction	-0.015407997	Eh

Report data

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