Prothiofos_CONF479_octanol

Title:	Prothiofos_CONF479_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/394101
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_CONF479_octanol
Cl	-0.868115	1.638731	-2.375303
Cl	-5.486087	0.320635	0.027392
S	1.654866	-2.046155	1.185694
S	1.152166	0.902864	2.597006
P	1.488881	-0.004882	0.942219
O	0.364135	0.210695	-0.229164
O	2.779120	0.403500	0.105376
C	2.034390	-2.646041	-0.509698
C	3.523015	-2.804959	-0.755815
C	3.793593	-3.294490	-2.170131
C	-0.986943	0.204437	-0.096046
C	3.329096	1.742792	0.111604
C	-1.709745	0.865708	-1.087126
C	-1.674526	-0.429817	0.928994
C	2.520100	2.709913	-0.713576
C	-3.093094	0.902360	-1.059455
C	-3.059686	-0.395034	0.970098
C	-3.757945	0.272081	-0.020975
H	1.565064	-1.985970	-1.240070
H	1.520681	-3.606808	-0.577828
H	4.029571	-1.853018	-0.592128
H	3.936966	-3.509834	-0.031367
H	3.425868	-2.584189	-2.912682
H	4.863367	-3.421663	-2.337746
H	3.313570	-4.255282	-2.363600
H	3.424708	2.084703	1.143777
H	4.331073	1.622156	-0.296995
H	-1.150298	-0.965920	1.707035
H	3.057801	3.658129	-0.760496
H	2.385345	2.353219	-1.734210
H	1.541298	2.910388	-0.278016
H	-3.637276	1.419532	-1.837585
H	-3.579601	-0.892487	1.776793

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	1.722006
Cl2	C18	1.729500
S3	C8	1.838003
S3	P5	2.062432
S4	P5	1.917211
P5	O6	1.638190
P5	O7	1.591163
O6	C11	1.357634
O7	C12	1.447831
C8	H19	1.090598
C8	C9	1.517179
C8	H20	1.091610
C9	H21	1.090681
C9	H22	1.092259
C9	C10	1.520902
C10	H24	1.090268
C10	H23	1.091390
C10	H25	1.091317
C11	C14	1.387716
C11	C13	1.393543
C12	H27	1.088790
C12	H26	1.091525
C12	C15	1.506891
C13	C16	1.384111
C14	C17	1.386206
C14	H28	1.080541
C15	H29	1.091072
C15	H30	1.089534
C15	H31	1.089934
C16	C18	1.384817
C16	H32	1.081243
C17	C18	1.383775
C17	H33	1.080985

Solvation input


CPCM Dielectric	-0.01486817Eh
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	-2637.01148399	Eh
Nuclear Repulsion	2111.80146769	Eh
Electronic Energy	-4748.81295169	Eh
One Electron Energy	-7835.29760977	Eh
Two Electron Energy	3086.48465808	Eh
Potential Energy	-5268.00306024	Eh
Kinetic Energy	2630.99157625	Eh
Virial Ratio	2.00228808
Dispersion correction	-0.017756135	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	34.35425	-33.23698	1.11727
y	-11.01831	10.29888	-0.71943
z	-7.55695	6.21583	-1.34112
μ [Debye]			4.79886

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2637.01148399	Eh
Final Single Point Energy	-2637.02924013
CPCM Dielectric	-0.01486817	Eh
Nuclear Repulsion	2111.80146769	Eh
Dispersion correction	-0.017756135	Eh

Report data

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