Prothiofos_CONF378_octanol

Title:	Prothiofos_CONF378_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/394148
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_CONF378_octanol
Cl	-1.587124	-1.963588	1.019380
Cl	-5.104884	1.862138	-0.309217
S	3.079854	-1.075513	-0.541034
S	1.270787	0.507369	1.896078
P	1.530392	0.171212	0.024205
O	0.247919	-0.492003	-0.749577
O	1.763648	1.435130	-0.921999
C	3.277577	-2.160339	0.917986
C	2.213776	-3.230949	1.065909
C	2.130007	-4.195344	-0.104106
C	-0.992013	0.081299	-0.640131
C	2.645531	2.523485	-0.585272
C	-1.954701	-0.514863	0.167680
C	-1.318782	1.220843	-1.359682
C	2.007617	3.810370	-1.039690
C	-3.225779	0.027214	0.271608
C	-2.584136	1.774005	-1.264552
C	-3.523865	1.176417	-0.441218
H	3.336146	-1.523249	1.800639
H	4.264180	-2.605275	0.772101
H	2.454523	-3.783147	1.979126
H	1.243701	-2.762748	1.243712
H	1.856963	-3.686807	-1.030203
H	3.083391	-4.701291	-0.271281
H	1.377557	-4.962863	0.079863
H	2.829240	2.540379	0.491162
H	3.597747	2.350501	-1.088984
H	-0.587666	1.673654	-2.014877
H	2.680799	4.640844	-0.825487
H	1.814715	3.805438	-2.113128
H	1.068812	3.994259	-0.516296
H	-3.966701	-0.442299	0.904156
H	-2.826849	2.662425	-1.830919

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	1.720264
Cl2	C18	1.728369
S3	P5	2.067523
S3	C8	1.828847
S4	P5	1.919454
P5	O7	1.595995
P5	O6	1.638087
O6	C11	1.370432
O7	C12	1.440701
C8	H19	1.090133
C8	C9	1.516496
C8	H20	1.092079
C9	H21	1.094005
C9	C10	1.518555
C9	H22	1.091729
C10	H24	1.092186
C10	H23	1.091246
C10	H25	1.090464
C11	C13	1.390948
C11	C14	1.386756
C12	H26	1.092128
C12	C15	1.506487
C12	H27	1.091038
C13	C16	1.385744
C14	C17	1.384254
C14	H28	1.081133
C15	H30	1.090644
C15	H29	1.090295
C15	H31	1.090464
C16	H32	1.081446
C16	C18	1.384790
C17	C18	1.384948
C17	H33	1.081190

Solvation input


CPCM Dielectric	-0.01463397Eh
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	-2637.01202700	Eh
Nuclear Repulsion	2137.86992297	Eh
Electronic Energy	-4774.88194996	Eh
One Electron Energy	-7888.14683415	Eh
Two Electron Energy	3113.26488419	Eh
Potential Energy	-5268.02038691	Eh
Kinetic Energy	2631.00835991	Eh
Virial Ratio	2.00228189
Dispersion correction	-0.018206879	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	28.72537	-27.51352	1.21185
y	-2.67137	3.11582	0.44446
z	-3.43128	2.71915	-0.71213
μ [Debye]			3.74710

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2637.012027	Eh
Final Single Point Energy	-2637.03023388
CPCM Dielectric	-0.01463397	Eh
Nuclear Repulsion	2137.86992297	Eh
Dispersion correction	-0.018206879	Eh

Report data

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