Prothiofos_CONF483_octanol

Title:	Prothiofos_CONF483_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/394097
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_CONF483_octanol
Cl	-1.416846	3.147656	-0.422582
Cl	-5.605766	-0.129260	0.340412
S	1.809440	-1.569818	-1.270622
S	1.043061	-0.306193	1.807649
P	1.332479	0.056214	-0.053777
O	0.064515	0.706196	-0.848091
O	2.336909	1.220511	-0.469992
C	2.320630	-2.848815	-0.071117
C	3.731137	-2.675995	0.457041
C	4.117563	-3.830863	1.368946
C	-1.237951	0.462317	-0.533440
C	3.768612	1.119859	-0.343437
C	-2.070668	1.558230	-0.330764
C	-1.762974	-0.817907	-0.449338
C	4.251828	1.476924	1.040370
C	-3.419622	1.384451	-0.068536
C	-3.106673	-1.006942	-0.173573
C	-3.923371	0.096659	0.012070
H	2.226475	-3.778557	-0.636684
H	1.582777	-2.880437	0.731150
H	4.429437	-2.611929	-0.380413
H	3.805817	-1.734276	1.006598
H	3.454098	-3.896164	2.233072
H	4.074640	-4.786752	0.843959
H	5.134308	-3.706139	1.742802
H	4.098233	0.119051	-0.634884
H	4.159991	1.818592	-1.081816
H	-1.130915	-1.680175	-0.618226
H	3.947446	0.744206	1.787159
H	5.342278	1.512020	1.032237
H	3.889613	2.458009	1.348991
H	-4.060370	2.243479	0.078050
H	-3.504763	-2.010243	-0.110632

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	1.721101
Cl2	C18	1.728959
S3	P5	2.086189
S3	C8	1.826461
S4	P5	1.918335
P5	O6	1.631301
P5	O7	1.593017
O6	C11	1.361947
O7	C12	1.440805
C8	H19	1.092315
C8	C9	1.516030
C8	H20	1.090440
C9	H22	1.092897
C9	H21	1.092271
C9	C10	1.521386
C10	H25	1.090456
C10	H23	1.091404
C10	H24	1.091411
C11	C13	1.391230
C11	C14	1.386252
C12	H26	1.093256
C12	H27	1.089316
C12	C15	1.508614
C13	C16	1.385150
C14	H28	1.082371
C14	C17	1.384669
C15	H30	1.091045
C15	H29	1.089595
C15	H31	1.090401
C16	C18	1.385160
C16	H32	1.081654
C17	H33	1.081226
C17	C18	1.385422

Solvation input


CPCM Dielectric	-0.01671133Eh
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	-2637.00901841	Eh
Nuclear Repulsion	2101.27427443	Eh
Electronic Energy	-4738.28329284	Eh
One Electron Energy	-7814.65220399	Eh
Two Electron Energy	3076.36891115	Eh
Potential Energy	-5268.01634456	Eh
Kinetic Energy	2631.00732615	Eh
Virial Ratio	2.00228114
Dispersion correction	-0.017689928	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	43.56541	-41.75353	1.81188
y	-21.08525	19.61199	-1.47326
z	6.71190	-7.17165	-0.45974
μ [Debye]			6.04968

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2637.00901841	Eh
Final Single Point Energy	-2637.02670834
CPCM Dielectric	-0.01671133	Eh
Nuclear Repulsion	2101.27427443	Eh
Dispersion correction	-0.017689928	Eh

Report data

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