benfuresate_CONF43_water

Title:	benfuresate_CONF43_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/368980
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_CONF43_water
S	-2.842619	-0.225848	0.260588
O	3.544922	-1.274194	-0.235200
O	-1.563759	-0.010626	1.236402
O	-2.768808	-1.539346	-0.351383
O	-3.964854	0.095432	1.117937
C	3.039987	1.092818	-0.359148
C	1.868797	0.247109	0.060997
C	4.102312	-0.004358	-0.628106
C	2.257001	-1.081586	0.119621
C	3.468506	2.022409	0.775680
C	2.739510	1.900605	-1.618284
C	0.585131	0.613298	0.404098
C	1.390726	-2.082610	0.523460
C	-0.288951	-0.387587	0.810714
C	0.096624	-1.716771	0.877598
C	-2.638747	1.030904	-0.986403
C	-3.777698	0.972809	-1.988953
H	4.367933	-0.062494	-1.685814
H	5.016762	0.155106	-0.054978
H	2.678507	2.738073	1.008819
H	3.696940	1.465102	1.685143
H	4.358987	2.588151	0.495438
H	1.953033	2.633372	-1.431724
H	3.626904	2.444052	-1.947844
H	2.415048	1.257944	-2.437467
H	0.265261	1.648442	0.375382
H	1.702702	-3.117072	0.574115
H	-0.596431	-2.471977	1.222664
H	-2.603304	1.987005	-0.463873
H	-1.675158	0.860449	-1.468810
H	-3.790275	0.031729	-2.534981
H	-4.747029	1.121983	-1.516300
H	-3.635058	1.774252	-2.711547

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	O4	1.450942
S1	O3	1.622965
S1	O5	1.448337
S1	C16	1.782127
O2	C8	1.441368
O2	C9	1.349717
O3	C14	1.395867
C6	C8	1.550699
C6	C7	1.504471
C6	C11	1.525854
C6	C10	1.528268
C7	C9	1.385485
C7	C12	1.378264
C8	H19	1.090928
C8	H18	1.092099
C9	C13	1.384040
C10	H22	1.091584
C10	H21	1.090824
C10	H20	1.091159
C11	H25	1.090573
C11	H24	1.091518
C11	H23	1.091008
C12	H26	1.083819
C12	C14	1.389650
C13	H27	1.081668
C13	C15	1.390666
C14	C15	1.385594
C15	H28	1.081541
C16	H30	1.090997
C16	H29	1.090148
C16	C17	1.518450
C17	H33	1.088485
C17	H32	1.088695
C17	H31	1.088088

Solvation input


CPCM Dielectric	-0.03500225Eh
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	-1166.10055837	Eh
Nuclear Repulsion	1424.66431649	Eh
Electronic Energy	-2590.76487487	Eh
One Electron Energy	-4425.87822761	Eh
Two Electron Energy	1835.11335274	Eh
Potential Energy	-2327.94766688	Eh
Kinetic Energy	1161.84710850	Eh
Virial Ratio	2.00366094
Dispersion correction	-0.015820818	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	12.22752	-10.07239	2.15513
y	14.34839	-11.95460	2.39379
z	-10.28965	8.62169	-1.66797
μ [Debye]			9.21973

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1166.10055837	Eh
Final Single Point Energy	-1166.11637919
CPCM Dielectric	-0.03500225	Eh
Nuclear Repulsion	1424.66431649	Eh
Dispersion correction	-0.015820818	Eh

Report data

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