benfuresate_CONF57_octanol

Title:	benfuresate_CONF57_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/368990
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_CONF57_octanol
S	-2.651077	0.575315	0.206525
O	3.512704	-1.440256	0.239237
O	-1.580068	0.127276	-0.939145
O	-1.980970	0.605648	1.490227
O	-3.273072	1.770354	-0.319584
C	3.323255	0.890531	-0.279277
C	1.994087	0.177389	-0.284548
C	4.183164	-0.180979	0.421638
C	2.217137	-1.166624	-0.015991
C	3.312128	2.201488	0.493605
C	3.793617	1.120396	-1.718246
C	0.723037	0.628047	-0.567452
C	1.195659	-2.098513	-0.028446
C	-0.309171	-0.303955	-0.581228
C	-0.087501	-1.645772	-0.320652
C	-3.819849	-0.768672	0.151528
C	-4.489914	-0.915137	-1.199701
H	5.190218	-0.264900	0.012150
H	4.258940	0.016589	1.496172
H	2.668649	2.937008	0.008217
H	2.952380	2.063096	1.514103
H	4.315398	2.629173	0.545805
H	3.108639	1.782194	-2.251191
H	4.782550	1.583521	-1.729158
H	3.856795	0.185363	-2.278015
H	0.525615	1.669891	-0.791753
H	1.379332	-3.144724	0.178345
H	-0.912083	-2.347407	-0.349249
H	-3.282030	-1.669169	0.451515
H	-4.545521	-0.537891	0.935055
H	-5.034993	-0.016032	-1.481273
H	-3.778814	-1.157278	-1.987600
H	-5.208124	-1.731966	-1.140886

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	1.448397
S1	O5	1.446301
S1	O3	1.631061
S1	C16	1.781952
O2	C8	1.438251
O2	C9	1.348521
O3	C14	1.388972
C6	C11	1.531245
C6	C10	1.521867
C6	C7	1.508405
C6	C8	1.542355
C7	C9	1.388613
C7	C12	1.377932
C8	H19	1.095171
C8	H18	1.090358
C9	C13	1.382747
C10	H20	1.091172
C10	H22	1.091875
C10	H21	1.090865
C11	H24	1.092059
C11	H23	1.091422
C11	H25	1.091613
C12	C14	1.390781
C12	H26	1.083847
C13	H27	1.082153
C13	C15	1.391711
C14	C15	1.384742
C15	H28	1.083072
C16	H29	1.090934
C16	H30	1.092600
C16	C17	1.515341
C17	H32	1.088614
C17	H33	1.089263
C17	H31	1.088478

Solvation input


CPCM Dielectric	-0.02819427Eh
Parameters:
Epsilon	9.8629
Refrac	1.4295
Epsilon function type	CPCM
Radii (Å):
S	2.4900
O	1.6280
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1166.10248563	Eh
Nuclear Repulsion	1421.89775495	Eh
Electronic Energy	-2588.00024058	Eh
One Electron Energy	-4420.94748180	Eh
Two Electron Energy	1832.94724123	Eh
Potential Energy	-2327.95319989	Eh
Kinetic Energy	1161.85071426	Eh
Virial Ratio	2.00365948
Dispersion correction	-0.015692671	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	8.68416	-8.31417	0.36999
y	1.12773	-2.37245	-1.24472
z	-4.09735	3.65144	-0.44591
μ [Debye]			3.48982

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1166.10248563	Eh
Final Single Point Energy	-1166.1181783
CPCM Dielectric	-0.02819427	Eh
Nuclear Repulsion	1421.89775495	Eh
Dispersion correction	-0.015692671	Eh

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