Profenofos_CONF168_octanol

Title:	Profenofos_CONF168_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/395526
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C11H15BrClO3PS
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

33
Profenofos_CONF168_octanol
Br	4.304247	-0.999545	0.273341
Cl	-0.270387	1.356603	2.246091
S	-2.606213	-0.777316	0.545487
P	-2.378218	0.575834	-1.010139
O	-1.106979	1.485730	-0.543609
O	-3.532933	1.653138	-0.936989
O	-2.248146	-0.025154	-2.352724
C	-2.846847	-2.374209	-0.336012
C	-1.702254	-3.337809	-0.076675
C	-0.353368	-2.867178	-0.590723
C	0.126888	0.923651	-0.381814
C	-3.994510	2.318748	0.259103
C	0.646159	0.796860	0.901242
C	0.876187	0.508841	-1.470204
C	-3.337019	3.662946	0.441953
C	1.894993	0.232167	1.105022
C	2.126407	-0.056786	-1.282898
C	2.618930	-0.201661	0.004873
H	-2.972058	-2.178126	-1.399193
H	-3.787224	-2.776367	0.039062
H	-1.640794	-3.559831	0.991603
H	-1.976999	-4.277523	-0.565187
H	-0.397921	-2.605272	-1.649279
H	0.003598	-1.994825	-0.042765
H	0.396812	-3.650431	-0.475557
H	-5.069448	2.428195	0.123626
H	-3.843095	1.680701	1.133118
H	0.486963	0.631331	-2.472034
H	-3.454008	4.287899	-0.443541
H	-3.820745	4.174914	1.274829
H	-2.277127	3.580016	0.677124
H	2.280395	0.134355	2.111012
H	2.695567	-0.379448	-2.143971

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
Br1	C18	1.883876
Cl2	C13	1.721043
S3	C8	1.839840
S3	P4	2.074360
P4	O6	1.580918
P4	O7	1.476699
P4	O5	1.631444
O5	C11	1.365481
O6	C12	1.444550
C8	H20	1.089367
C8	C9	1.518510
C8	H19	1.088338
C9	H21	1.092835
C9	H22	1.094162
C9	C10	1.518299
C10	H25	1.090650
C10	H23	1.091385
C10	H24	1.090267
C11	C13	1.389946
C11	C14	1.384958
C12	C15	1.507513
C12	H26	1.088956
C12	H27	1.092672
C13	C16	1.385637
C14	H28	1.081740
C14	C17	1.384943
C15	H30	1.090772
C15	H31	1.088831
C15	H29	1.090116
C16	H32	1.081720
C16	C18	1.386585
C17	H33	1.081435
C17	C18	1.386334

Solvation input


CPCM Dielectric	-0.01965875Eh
Parameters:
Epsilon	9.8629
Refrac	1.4295
Epsilon function type	CPCM
Radii (Å):
Br	3.0600
Cl	2.3800
S	2.4900
P	2.1200
O	1.6280
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-4428.06474114	Eh
Nuclear Repulsion	2310.35236060	Eh
Electronic Energy	-6738.41710174	Eh
One Electron Energy	-10732.81359437	Eh
Two Electron Energy	3994.39649263	Eh
Potential Energy	-8847.48306188	Eh
Kinetic Energy	4419.41832074	Eh
Virial Ratio	2.00195646
Dispersion correction	-0.019663644	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-59.40669	58.89924	-0.50745
y	2.77648	-3.01411	-0.23763
z	-7.43175	8.58465	1.15290
μ [Debye]			3.25823

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-4428.06474114	Eh
Final Single Point Energy	-4428.08440478
CPCM Dielectric	-0.01965875	Eh
Nuclear Repulsion	2310.3523606	Eh
Dispersion correction	-0.019663644	Eh

Report data

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