Prothiofos_CONF113_octanol

Title:	Prothiofos_CONF113_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/394274
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_CONF113_octanol
Cl	-1.025231	0.257437	-2.646370
Cl	-5.501355	0.240765	0.324843
S	1.140464	-1.596396	-0.662312
S	1.450714	-0.058795	2.364410
P	1.433375	0.125483	0.449196
O	0.269430	1.094759	-0.174963
O	2.700135	0.827864	-0.212081
C	2.007440	-2.833257	0.372712
C	3.520865	-2.717826	0.381478
C	4.164244	-2.857491	-0.987077
C	-1.067383	0.866168	-0.021699
C	3.537916	1.764902	0.499026
C	-1.811307	0.475058	-1.130658
C	-1.704756	1.075749	1.190524
C	2.888036	3.117252	0.655085
C	-3.179140	0.282668	-1.032629
C	-3.071327	0.882283	1.304032
C	-3.794817	0.482556	0.192226
H	1.692966	-3.786269	-0.058431
H	1.591449	-2.779631	1.379129
H	3.820997	-1.777278	0.849259
H	3.887221	-3.509121	1.041473
H	3.851866	-2.061689	-1.665365
H	5.251261	-2.812200	-0.910090
H	3.905817	-3.811655	-1.451555
H	3.809736	1.344474	1.469340
H	4.443328	1.832210	-0.101333
H	-1.134993	1.406753	2.048106
H	3.606295	3.802404	1.107042
H	2.588345	3.534326	-0.306564
H	2.015932	3.080373	1.309112
H	-3.749282	-0.019601	-1.900467
H	-3.561060	1.048177	2.253659

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	1.721237
Cl2	C18	1.728676
S3	P5	2.070293
S3	C8	1.831051
S4	P5	1.924137
P5	O6	1.638242
P5	O7	1.592265
O6	C11	1.364849
O7	C12	1.444157
C8	H19	1.092250
C8	C9	1.517846
C8	H20	1.090321
C9	H21	1.092487
C9	H22	1.093599
C9	C10	1.518679
C10	H24	1.090681
C10	H23	1.091309
C10	H25	1.092224
C11	C13	1.391467
C11	C14	1.385515
C12	C15	1.508492
C12	H27	1.088454
C12	H26	1.091859
C13	C16	1.384771
C14	C17	1.384857
C14	H28	1.081499
C15	H29	1.090685
C15	H31	1.090723
C15	H30	1.090199
C16	H32	1.081467
C16	C18	1.385382
C17	H33	1.081273
C17	C18	1.385400

Solvation input


CPCM Dielectric	-0.01416553Eh
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	-2637.01078649	Eh
Nuclear Repulsion	2137.78892947	Eh
Electronic Energy	-4774.79971595	Eh
One Electron Energy	-7887.97784460	Eh
Two Electron Energy	3113.17812864	Eh
Potential Energy	-5268.02219170	Eh
Kinetic Energy	2631.01140521	Eh
Virial Ratio	2.00228026
Dispersion correction	-0.017561532	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	37.67760	-36.55479	1.12281
y	-4.96967	4.90170	-0.06796
z	7.34378	-7.08159	0.26219
μ [Debye]			2.93582

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2637.01078649	Eh
Final Single Point Energy	-2637.02834802
CPCM Dielectric	-0.01416553	Eh
Nuclear Repulsion	2137.78892947	Eh
Dispersion correction	-0.017561532	Eh

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