Prothiofos_CONF522_octanol

Title:	Prothiofos_CONF522_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/394076
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_CONF522_octanol
Cl	-0.872732	1.524049	-2.393223
Cl	-5.407946	0.055310	0.083527
S	1.730179	-2.038908	1.096765
S	1.353912	0.877612	2.630446
P	1.594978	0.015599	0.932739
O	0.435097	0.283212	-0.188002
O	2.866382	0.440073	0.073243
C	1.337846	-2.667516	-0.584164
C	2.318774	-2.315653	-1.686218
C	3.749521	-2.741902	-1.410544
C	-0.912231	0.207161	-0.042831
C	3.430887	1.771851	0.110624
C	-1.671648	0.774047	-1.064859
C	-1.559628	-0.410700	1.017001
C	2.600022	2.780540	-0.641259
C	-3.054022	0.732211	-1.033692
C	-2.944494	-0.456300	1.059208
C	-3.680410	0.115006	0.036695
H	0.321085	-2.368999	-0.837097
H	1.316615	-3.747960	-0.423554
H	1.953330	-2.821600	-2.584541
H	2.272284	-1.248824	-1.908839
H	3.814634	-3.814685	-1.217623
H	4.387951	-2.522075	-2.266863
H	4.170568	-2.223982	-0.547936
H	3.573398	2.071758	1.150589
H	4.413850	1.658969	-0.343190
H	-1.003168	-0.868262	1.823181
H	3.147344	3.723552	-0.674739
H	2.415846	2.465976	-1.668389
H	1.644030	2.976097	-0.154994
H	-3.627721	1.175905	-1.835886
H	-3.434532	-0.940639	1.892260

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	1.722011
Cl2	C18	1.729201
S3	P5	2.065474
S3	C8	1.837007
S4	P5	1.919216
P5	O7	1.592288
P5	O6	1.634932
O6	C11	1.357259
O7	C12	1.446961
C8	H20	1.092523
C8	H19	1.089445
C8	C9	1.516757
C9	C10	1.518131
C9	H22	1.090800
C9	H21	1.093854
C10	H23	1.091935
C10	H25	1.090694
C10	H24	1.090504
C11	C13	1.393777
C11	C14	1.387126
C12	H27	1.088534
C12	H26	1.091687
C12	C15	1.507686
C13	C16	1.383358
C14	C17	1.386259
C14	H28	1.081174
C15	H29	1.090850
C15	H30	1.089893
C15	H31	1.090237
C16	C18	1.385291
C16	H32	1.081439
C17	C18	1.383292
C17	H33	1.081063

Solvation input


CPCM Dielectric	-0.01510161Eh
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	-2637.01046515	Eh
Nuclear Repulsion	2142.87253699	Eh
Electronic Energy	-4779.88300214	Eh
One Electron Energy	-7897.31919400	Eh
Two Electron Energy	3117.43619186	Eh
Potential Energy	-5268.00356627	Eh
Kinetic Energy	2630.99310112	Eh
Virial Ratio	2.00228711
Dispersion correction	-0.019138105	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	30.78085	-30.18139	0.59946
y	-8.10421	7.42754	-0.67667
z	-6.97031	5.54327	-1.42703
μ [Debye]			4.29380

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2637.01046515	Eh
Final Single Point Energy	-2637.02960325
CPCM Dielectric	-0.01510161	Eh
Nuclear Repulsion	2142.87253699	Eh
Dispersion correction	-0.019138105	Eh

Report data

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