Prothiofos_CONF597_octanol

Title:	Prothiofos_CONF597_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/394042
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_CONF597_octanol
Cl	-1.025026	2.685673	0.958606
Cl	-5.158304	0.846479	-1.938361
S	1.091738	-2.186003	-0.058065
S	2.438188	0.160724	2.070703
P	1.156252	-0.259242	0.706852
O	-0.370139	-0.153239	1.284118
O	1.155666	0.668481	-0.591797
C	2.839560	-2.405085	-0.570142
C	3.658441	-3.130841	0.480171
C	5.105665	-3.285273	0.037941
C	-1.465930	0.069227	0.495851
C	1.949818	1.867235	-0.734965
C	-1.896497	1.371762	0.268533
C	-2.189722	-0.989854	-0.025502
C	3.271161	1.557790	-1.390216
C	-3.035348	1.620248	-0.479160
C	-3.330216	-0.758028	-0.776051
C	-3.737565	0.546284	-1.001845
H	3.267696	-1.433402	-0.822236
H	2.789822	-2.974963	-1.499292
H	3.612892	-2.580213	1.421331
H	3.217870	-4.113110	0.665598
H	5.581836	-2.314528	-0.110650
H	5.684752	-3.824490	0.788285
H	5.183806	-3.840335	-0.898860
H	1.350071	2.534167	-1.352454
H	2.094315	2.343975	0.235090
H	-1.879022	-2.006982	0.173987
H	3.890450	0.914866	-0.763684
H	3.135830	1.079578	-2.360598
H	3.816300	2.489124	-1.550330
H	-3.363833	2.636495	-0.648811
H	-3.890876	-1.591510	-1.175641

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	1.721053
Cl2	C18	1.727912
S3	P5	2.074046
S3	C8	1.834421
S4	P5	1.918286
P5	O6	1.635342
P5	O7	1.595982
O6	C11	1.368069
O7	C12	1.445056
C8	C9	1.516722
C8	H20	1.091125
C8	H19	1.091338
C9	H21	1.091351
C9	H22	1.092400
C9	C10	1.521142
C10	H23	1.091405
C10	H25	1.091694
C10	H24	1.090465
C11	C14	1.384679
C11	C13	1.390561
C12	H27	1.090489
C12	C15	1.507003
C12	H26	1.088939
C13	C16	1.384836
C14	H28	1.082072
C14	C17	1.384844
C15	H31	1.090961
C15	H30	1.090249
C15	H29	1.090602
C16	C18	1.385535
C16	H32	1.081407
C17	C18	1.384971
C17	H33	1.081066

Solvation input


CPCM Dielectric	-0.01686150Eh
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	-2637.00870427	Eh
Nuclear Repulsion	2124.78783526	Eh
Electronic Energy	-4761.79653953	Eh
One Electron Energy	-7861.47616337	Eh
Two Electron Energy	3099.67962384	Eh
Potential Energy	-5268.01436072	Eh
Kinetic Energy	2631.00565645	Eh
Virial Ratio	2.00228166
Dispersion correction	-0.018080702	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	39.80354	-39.19154	0.61201
y	-16.49944	16.02510	-0.47434
z	-7.09023	5.29543	-1.79480
μ [Debye]			4.96847

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2637.00870427	Eh
Final Single Point Energy	-2637.02678498
CPCM Dielectric	-0.0168615	Eh
Nuclear Repulsion	2124.78783526	Eh
Dispersion correction	-0.018080702	Eh

Report data

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