bensulide_CONF415_octanol

Title:	bensulide_CONF415_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/379679
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_CONF415_octanol
S	-2.344226	-0.534085	-0.823115
S	1.473217	2.025756	-0.393716
S	1.541687	-0.464868	1.978943
P	2.341687	0.286254	0.381815
O	3.842996	0.803836	0.530580
O	2.497004	-0.706539	-0.859342
O	-2.017003	-1.944872	-0.686701
O	-2.438605	0.070773	-2.141390
N	-1.188044	0.284393	0.010482
C	-1.267868	1.732355	0.109410
C	0.019956	2.304579	0.665123
C	4.891438	-0.045488	1.081078
C	1.472171	-1.634524	-1.299578
C	-3.877861	-0.247527	0.016909
C	5.656075	0.797328	2.076474
C	5.759713	-0.564883	-0.045018
C	2.116385	-2.998198	-1.404137
C	0.908087	-1.136305	-2.611186
C	-4.742347	0.735157	-0.444061
C	-4.172576	-1.000880	1.147245
C	-5.925288	0.964679	0.243790
C	-5.356619	-0.759962	1.824227
C	-6.231973	0.219810	1.373277
H	-2.082987	2.054936	0.767469
H	-1.458467	2.145297	-0.880304
H	-0.080727	3.387804	0.737070
H	0.230408	1.934179	1.669124
H	4.427826	-0.886722	1.605878
H	0.682841	-1.672982	-0.546594
H	-0.935734	-0.181757	0.879122
H	6.130184	1.653334	1.591798
H	6.439916	0.198128	2.540461
H	5.004519	1.164580	2.870488
H	5.201162	-1.202051	-0.730056
H	6.203441	0.253058	-0.614808
H	6.572400	-1.162187	0.369499
H	1.375767	-3.729891	-1.728414
H	2.507195	-3.325837	-0.440012
H	2.931795	-3.002235	-2.130032
H	1.682503	-1.086735	-3.378775
H	0.132710	-1.816739	-2.963027
H	0.462959	-0.147871	-2.504642
H	-4.508968	1.314377	-1.327062
H	-3.497754	-1.770635	1.499016
H	-6.608207	1.725834	-0.109305
H	-5.598022	-1.343848	2.702401
H	-7.157587	0.400479	1.903993

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	N9	1.643638
S1	O7	1.454649
S1	O8	1.453482
S1	C14	1.771946
S2	P4	2.093217
S2	C11	1.819574
S3	P4	1.937783
P4	O6	1.596945
P4	O5	1.594977
O5	C12	1.457268
O6	C13	1.450947
N9	C10	1.453531
N9	H30	1.017591
C10	H25	1.089212
C10	H24	1.096138
C10	C11	1.514843
C11	H26	1.090271
C11	H27	1.090644
C12	C15	1.511893
C12	C16	1.513858
C12	H28	1.094544
C13	H29	1.091561
C13	C18	1.512193
C13	C17	1.511804
C14	C20	1.389985
C14	C19	1.387623
C15	H31	1.091987
C15	H32	1.090290
C15	H33	1.090806
C16	H35	1.091138
C16	H36	1.090439
C16	H34	1.089605
C17	H39	1.091711
C17	H37	1.090434
C17	H38	1.090696
C18	H42	1.089262
C18	H40	1.091499
C18	H41	1.089950
C19	C21	1.387505
C19	H43	1.081505
C20	C22	1.385028
C20	H44	1.082428
C21	H45	1.081856
C21	C23	1.387309
C22	C23	1.389084
C22	H46	1.081845
C23	H47	1.082156

Solvation input


CPCM Dielectric	-0.03191408Eh
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	-2439.78620738	Eh
Nuclear Repulsion	2881.90335410	Eh
Electronic Energy	-5321.68956148	Eh
One Electron Energy	-9092.28751516	Eh
Two Electron Energy	3770.59795368	Eh
Potential Energy	-4872.49960264	Eh
Kinetic Energy	2432.71339526	Eh
Virial Ratio	2.00290738
Dispersion correction	-0.028883390	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	15.03435	-16.02416	-0.98982
y	-4.68931	5.87347	1.18416
z	0.14757	1.54979	1.69736
μ [Debye]			5.83121

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2439.78620738	Eh
Final Single Point Energy	-2439.81509077
CPCM Dielectric	-0.03191408	Eh
Nuclear Repulsion	2881.9033541	Eh
Dispersion correction	-0.028883390	Eh

Report data

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