Sulfotep_CONF2_octanol

Title:	Sulfotep_CONF2_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/393235
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C8H20O5P2S2
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

37
Sulfotep_CONF2_octanol
S	-2.479695	1.782588	-0.241755
S	3.020060	0.422792	-1.031483
P	-1.466736	0.194870	-0.589266
P	1.504802	0.340974	0.139854
O	0.136259	0.414179	-0.737392
O	-1.816510	-0.420423	-2.005820
O	-1.576046	-0.991018	0.462498
O	1.323869	1.440471	1.268661
O	1.386532	-0.938015	1.070405
C	-1.125579	-1.507132	-2.661821
C	-2.373782	-0.949015	1.666882
C	0.940097	2.818078	1.066096
C	2.094443	-2.173221	0.850456
C	-1.741277	-2.846009	-2.341630
C	-1.562014	-0.498362	2.853677
C	1.859156	3.598428	0.159050
C	1.349663	-3.093955	-0.081218
H	-1.215088	-1.289603	-3.725220
H	-0.063090	-1.486153	-2.415823
H	-3.236465	-0.299772	1.512838
H	-2.738819	-1.966219	1.800774
H	-0.087153	2.848057	0.700206
H	0.946332	3.242010	2.068907
H	3.096884	-1.958503	0.476197
H	2.194177	-2.615712	1.840497
H	-1.261288	-3.607364	-2.957761
H	-1.605443	-3.131266	-1.299263
H	-2.806933	-2.858848	-2.570983
H	-0.721115	-1.162852	3.047803
H	-1.186721	0.517186	2.724870
H	-2.201559	-0.505054	3.737091
H	2.899374	3.534602	0.477617
H	1.791801	3.278780	-0.880059
H	1.560752	4.646976	0.200727
H	0.347988	-3.314303	0.286673
H	1.276429	-2.680343	-1.087009
H	1.892672	-4.036910	-0.154203

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	P3	1.915124
S2	P4	1.916959
P3	O6	1.583525
P3	O7	1.588863
P3	O5	1.624694
P4	O5	1.627215
P4	O9	1.586104
P4	O8	1.586139
O6	C10	1.445220
O7	C11	1.445229
O8	C12	1.444339
O9	C13	1.440573
C10	H19	1.090797
C10	C14	1.508044
C10	H18	1.089104
C11	H20	1.090627
C11	C15	1.506830
C11	H21	1.088983
C12	H23	1.088755
C12	C16	1.508757
C12	H22	1.090879
C13	H25	1.089002
C13	H24	1.091358
C13	C17	1.506806
C14	H27	1.089198
C14	H28	1.090133
C14	H26	1.090719
C15	H30	1.090309
C15	H31	1.090634
C15	H29	1.089194
C16	H32	1.089776
C16	H34	1.090979
C16	H33	1.089247
C17	H35	1.089610
C17	H36	1.089979
C17	H37	1.090573

Solvation input


CPCM Dielectric	-0.02228099Eh
Parameters:
Epsilon	9.8629
Refrac	1.4295
Epsilon function type	CPCM
Radii (Å):
S	2.4900
P	2.1200
O	1.6280
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-2172.46705634	Eh
Nuclear Repulsion	2156.03047131	Eh
Electronic Energy	-4328.49752765	Eh
One Electron Energy	-7285.78374462	Eh
Two Electron Energy	2957.28621696	Eh
Potential Energy	-4338.89477629	Eh
Kinetic Energy	2166.42771995	Eh
Virial Ratio	2.00278769
Dispersion correction	-0.022413477	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-1.20743	0.90326	-0.30418
y	-13.15844	11.10680	-2.05165
z	5.66774	-4.69537	0.97237
μ [Debye]			5.82249

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2172.46705634	Eh
Final Single Point Energy	-2172.48946982
CPCM Dielectric	-0.02228099	Eh
Nuclear Repulsion	2156.03047131	Eh
Dispersion correction	-0.022413477	Eh

Report data

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