Disulfoton_CONF1369_octanol

Title:	Disulfoton_CONF1369_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/384677
Program:	Orca 5.0.4 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C8H19O2PS3
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

33
Disulfoton_CONF1369_octanol
S	-0.076629	0.050565	2.153267
S	-3.625963	-0.764378	-0.367549
S	3.103096	-0.296833	1.333839
P	1.332948	-0.015484	0.633664
O	0.756575	-1.111196	-0.375551
O	1.115391	1.313943	-0.240919
C	-1.631022	0.308357	1.208908
C	-2.319854	-1.001336	0.866737
C	1.587830	-1.799114	-1.333167
C	1.494810	2.607122	0.263198
C	-2.605176	-0.662782	-1.871135
C	1.986982	-0.925160	-2.496188
C	1.574128	3.564343	-0.897748
C	-3.479896	-0.359223	-3.071788
H	-1.406067	0.903963	0.325432
H	-2.264131	0.922256	1.849444
H	-2.788241	-1.427323	1.754751
H	-1.615968	-1.743097	0.490756
H	2.465130	-2.202676	-0.823172
H	0.980113	-2.638160	-1.668381
H	0.750596	2.936115	0.992592
H	2.459020	2.536925	0.772671
H	-1.850913	0.116915	-1.750765
H	-2.083030	-1.611705	-2.007215
H	2.664388	-0.124513	-2.198558
H	2.510071	-1.538684	-3.230974
H	1.117714	-0.485976	-2.986559
H	2.338391	3.260076	-1.613615
H	0.619818	3.647848	-1.418687
H	1.838448	4.554868	-0.526581
H	-3.996891	0.594298	-2.961040
H	-2.866252	-0.300981	-3.971556
H	-4.229305	-1.135091	-3.232254

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	C7	1.836956
S1	P4	2.073756
S2	C8	1.812604
S2	C11	1.820192
S3	P4	1.924273
P4	O6	1.606114
P4	O5	1.597281
O5	C9	1.442652
O6	C10	1.438890
C7	H15	1.088982
C7	H16	1.089947
C7	C8	1.518837
C8	H18	1.089508
C8	H17	1.090605
C9	H19	1.092068
C9	C12	1.508554
C9	H20	1.088892
C10	H21	1.092752
C10	H22	1.092791
C10	C13	1.506771
C11	H24	1.091608
C11	C14	1.516196
C11	H23	1.091480
C12	H25	1.090183
C12	H26	1.090846
C12	H27	1.090400
C13	H30	1.090307
C13	H28	1.090478
C13	H29	1.090439
C14	H32	1.090657
C14	H33	1.090566
C14	H31	1.090299

Solvation input


CPCM Dielectric	-0.01794652Eh
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	-2002.88658673	Eh
Nuclear Repulsion	1542.88131448	Eh
Electronic Energy	-3545.76790121	Eh
One Electron Energy	-5828.52138448	Eh
Two Electron Energy	2282.75348327	Eh
Potential Energy	-4000.72738301	Eh
Kinetic Energy	1997.84079628	Eh
Virial Ratio	2.00252562
Dispersion correction	-0.015931618	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-6.53302	5.98268	-0.55034
y	6.07858	-5.36287	0.71571
z	-21.45607	19.86296	-1.59311
μ [Debye]			4.65441

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2002.88658673	Eh
Final Single Point Energy	-2002.90251835
CPCM Dielectric	-0.01794652	Eh
Nuclear Repulsion	1542.88131448	Eh
Dispersion correction	-0.015931618	Eh

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