Prothiofos_CONF627_octanol

Title:	Prothiofos_CONF627_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/394030
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C11H15Cl2O2PS2
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

33
Prothiofos_CONF627_octanol
Cl	-1.863794	-1.666608	-1.643624
Cl	-5.384615	1.633976	0.722504
S	2.611326	-1.038316	-1.112094
S	0.771515	-0.740314	1.781437
P	1.314040	0.021155	0.104736
O	0.086534	0.354087	-0.917262
O	1.989781	1.471492	0.135053
C	2.462195	-2.769668	-0.527243
C	3.766831	-3.280223	0.059417
C	4.209134	-2.569035	1.326049
C	-1.169500	0.658822	-0.479824
C	3.172725	1.721281	0.922418
C	-2.207266	-0.210987	-0.790811
C	-1.437943	1.818972	0.227669
C	3.304609	3.208327	1.119012
C	-3.511409	0.085975	-0.431032
C	-2.734165	2.122484	0.606921
C	-3.759937	1.254384	0.269776
H	2.165057	-3.354878	-1.396632
H	1.651506	-2.819399	0.200389
H	3.615496	-4.343247	0.268764
H	4.555025	-3.231282	-0.696019
H	5.133744	-3.004142	1.706760
H	4.396087	-1.508465	1.150707
H	3.456922	-2.646461	2.111685
H	3.091554	1.209601	1.884442
H	4.038104	1.316864	0.393516
H	-0.635084	2.501952	0.471952
H	4.213633	3.412250	1.685355
H	3.379879	3.735417	0.167608
H	2.462562	3.614241	1.679944
H	-4.313988	-0.591629	-0.686499
H	-2.934578	3.031175	1.157048

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

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
Cl1	C13	1.721655
Cl2	C18	1.728766
S3	C8	1.833540
S3	P5	2.070291
S4	P5	1.919764
P5	O6	1.631593
P5	O7	1.600319
O6	C11	1.364491
O7	C12	1.442808
C8	H19	1.089311
C8	C9	1.518852
C8	H20	1.090476
C9	H22	1.092853
C9	H21	1.093960
C9	C10	1.518478
C10	H24	1.091103
C10	H23	1.090487
C10	H25	1.090432
C11	C14	1.385119
C11	C13	1.389330
C12	C15	1.505772
C12	H27	1.091866
C12	H26	1.092655
C13	C16	1.385069
C14	H28	1.081997
C14	C17	1.384248
C15	H29	1.090254
C15	H31	1.090162
C15	H30	1.090256
C16	H32	1.080992
C16	C18	1.384947
C17	H33	1.080983
C17	C18	1.385450

Solvation input


CPCM Dielectric	-0.01505323Eh
Parameters:
Epsilon	9.8629
Refrac	1.4295
Epsilon function type	CPCM
Radii (Å):
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	-2637.01086653	Eh
Nuclear Repulsion	2108.78735551	Eh
Electronic Energy	-4745.79822204	Eh
One Electron Energy	-7829.89760449	Eh
Two Electron Energy	3084.09938245	Eh
Potential Energy	-5268.03034616	Eh
Kinetic Energy	2631.01947963	Eh
Virial Ratio	2.00227721
Dispersion correction	-0.017507907	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	41.09575	-39.49117	1.60458
y	-2.21169	2.48805	0.27636
z	10.06001	-9.96083	0.09919
μ [Debye]			4.14623

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2637.01086653	Eh
Final Single Point Energy	-2637.02837443
CPCM Dielectric	-0.01505323	Eh
Nuclear Repulsion	2108.78735551	Eh
Dispersion correction	-0.017507907	Eh

Report data

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