Prothiofos_CONF61_octanol

Title:	Prothiofos_CONF61_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/394035
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_CONF61_octanol
Cl	-0.479935	1.606689	-2.135607
Cl	-4.793796	-1.097483	-0.429544
S	2.018338	-0.649763	-0.926346
S	1.878675	-0.575079	2.482474
P	1.795898	0.424736	0.847871
O	0.431967	1.317935	0.633912
O	2.873611	1.586754	0.783837
C	1.753774	-2.379956	-0.395736
C	0.291606	-2.769811	-0.302465
C	0.138697	-4.235297	0.076214
C	-0.781159	0.740596	0.401061
C	3.097062	2.464566	-0.344472
C	-1.327739	0.795192	-0.877173
C	-1.496855	0.142555	1.426472
C	2.378971	3.780322	-0.184947
C	-2.565644	0.230962	-1.139975
C	-2.736023	-0.423328	1.178856
C	-3.252603	-0.383872	-0.105916
H	2.285358	-2.539877	0.542333
H	2.266064	-2.961246	-1.165394
H	-0.209378	-2.146897	0.440880
H	-0.199571	-2.577638	-1.258969
H	0.619636	-4.891840	-0.651137
H	0.578484	-4.442020	1.053405
H	-0.914656	-4.513658	0.123938
H	4.175475	2.613922	-0.370019
H	2.816057	1.974601	-1.280012
H	-1.086892	0.125958	2.426964
H	2.712629	4.454256	-0.975257
H	1.298648	3.679209	-0.270829
H	2.613563	4.249732	0.770576
H	-2.982971	0.275231	-2.136556
H	-3.286661	-0.888601	1.984514

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	1.720743
Cl2	C18	1.728945
S3	C8	1.828964
S3	P5	2.086114
S4	P5	1.917918
P5	O6	1.644351
P5	O7	1.586144
O6	C11	1.363530
O7	C12	1.446916
C8	H19	1.090014
C8	H20	1.092114
C8	C9	1.516121
C9	C10	1.521324
C9	H22	1.092284
C9	H21	1.091590
C10	H25	1.090557
C10	H23	1.091508
C10	H24	1.091352
C11	C13	1.391263
C11	C14	1.386125
C12	C15	1.507421
C12	H27	1.092824
C12	H26	1.089006
C13	C16	1.385579
C14	H28	1.081355
C14	C17	1.384585
C15	H31	1.090139
C15	H30	1.088438
C15	H29	1.090919
C16	C18	1.385356
C16	H32	1.081340
C17	C18	1.385298
C17	H33	1.081095

Solvation input


CPCM Dielectric	-0.01482347Eh
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	-2637.00859350	Eh
Nuclear Repulsion	2184.82053359	Eh
Electronic Energy	-4821.82912709	Eh
One Electron Energy	-7981.31539245	Eh
Two Electron Energy	3159.48626537	Eh
Potential Energy	-5268.01447108	Eh
Kinetic Energy	2631.00587758	Eh
Virial Ratio	2.00228153
Dispersion correction	-0.020114677	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	15.33792	-15.43747	-0.09955
y	-8.29473	8.22800	-0.06673
z	1.82485	-3.02336	-1.19851
μ [Debye]			3.06157

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2637.0085935	Eh
Final Single Point Energy	-2637.02870817
CPCM Dielectric	-0.01482347	Eh
Nuclear Repulsion	2184.82053359	Eh
Dispersion correction	-0.020114677	Eh

Report data

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