bensulide_CONF391_octanol

Title:	bensulide_CONF391_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/379681
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C14H24NO4PS3
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

47
bensulide_CONF391_octanol
S	-2.406221	-0.404030	-0.966451
S	1.646043	1.810301	-0.397167
S	1.570494	-0.901008	1.676479
P	2.397920	-0.075324	0.134130
O	3.967815	0.196887	0.230073
O	2.458566	-0.926083	-1.207068
O	-2.141486	-1.829768	-1.077039
O	-2.606430	0.393889	-2.164486
N	-1.126518	0.240260	-0.158736
C	-1.106932	1.668234	0.116281
C	0.225537	2.076444	0.708498
C	4.520022	0.942887	1.347665
C	1.345779	-1.706781	-1.720750
C	-3.817418	-0.187801	0.083668
C	5.453580	1.985994	0.776700
C	5.207432	-0.028463	2.281488
C	1.863543	-3.102754	-1.980748
C	0.810616	-1.023253	-2.958537
C	-4.010245	-1.076545	1.135545
C	-4.671983	0.885844	-0.123877
C	-5.080619	-0.879258	1.992344
C	-5.740983	1.069670	0.741617
C	-5.943476	0.192209	1.796941
H	-1.887312	1.963523	0.827452
H	-1.280346	2.211461	-0.811642
H	0.207599	3.149289	0.903524
H	0.417713	1.580648	1.660930
H	3.708397	1.445996	1.884139
H	0.565802	-1.755687	-0.959559
H	-0.836313	-0.337654	0.628621
H	6.272315	1.526756	0.220107
H	5.886567	2.573530	1.586814
H	4.925131	2.671979	0.113940
H	6.020034	-0.555435	1.778489
H	5.629877	0.511049	3.129725
H	4.506426	-0.765546	2.673167
H	2.665915	-3.102009	-2.720829
H	1.055292	-3.726656	-2.363228
H	2.234320	-3.564837	-1.065221
H	0.442701	-0.021865	-2.736641
H	1.578046	-0.947567	-3.730890
H	-0.018948	-1.600042	-3.367464
H	-3.343916	-1.915587	1.289578
H	-4.519461	1.569665	-0.947858
H	-5.242182	-1.565693	2.812848
H	-6.416100	1.900619	0.586550
H	-6.777743	0.341150	2.469872

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	O7	1.454319
S1	C14	1.772282
S1	N9	1.644735
S1	O8	1.453288
S2	P4	2.098375
S2	C11	1.819661
S3	P4	1.935259
P4	O5	1.596206
P4	O6	1.589428
O5	C12	1.452742
O6	C13	1.453153
N9	H30	1.018889
N9	C10	1.454348
C10	H25	1.089132
C10	H24	1.096336
C10	C11	1.514209
C11	H26	1.090575
C11	H27	1.090813
C12	C15	1.511821
C12	C16	1.512640
C12	H28	1.095289
C13	H29	1.090948
C13	C18	1.511862
C13	C17	1.511430
C14	C19	1.390501
C14	C20	1.387829
C15	H32	1.090395
C15	H33	1.090452
C15	H31	1.091340
C16	H34	1.091343
C16	H35	1.090431
C16	H36	1.090006
C17	H37	1.091568
C17	H38	1.090328
C17	H39	1.090498
C18	H40	1.089668
C18	H41	1.091424
C18	H42	1.089992
C19	C21	1.385181
C19	H43	1.082456
C20	H44	1.081582
C20	C22	1.387672
C21	C23	1.389513
C21	H45	1.081907
C22	H46	1.081806
C22	C23	1.387318
C23	H47	1.082137

Solvation input


CPCM Dielectric	-0.03270980Eh
Parameters:
Epsilon	9.8629
Refrac	1.4295
Epsilon function type	CPCM
Radii (Å):
S	2.4900
P	2.1200
O	1.6280
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-2439.78623260	Eh
Nuclear Repulsion	2885.56576807	Eh
Electronic Energy	-5325.35200067	Eh
One Electron Energy	-9099.38015631	Eh
Two Electron Energy	3774.02815564	Eh
Potential Energy	-4872.50648684	Eh
Kinetic Energy	2432.72025424	Eh
Virial Ratio	2.00290456
Dispersion correction	-0.028622227	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	12.89909	-13.87731	-0.97822
y	1.83711	0.20794	2.04505
z	3.49827	-1.05767	2.44059
μ [Debye]			8.46676

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2439.7862326	Eh
Final Single Point Energy	-2439.81485483
CPCM Dielectric	-0.0327098	Eh
Nuclear Repulsion	2885.56576807	Eh
Dispersion correction	-0.028622227	Eh

Report data

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