Prothiofos_CONF270_octanol

Title:	Prothiofos_CONF270_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/394199
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_CONF270_octanol
Cl	-1.292080	0.097112	2.567142
Cl	-4.978071	-0.034894	-1.332150
S	1.585276	-1.406035	-1.248144
S	3.302738	0.362505	1.140869
P	1.943733	0.353988	-0.212234
O	0.528494	0.832957	0.460942
O	2.144979	1.314899	-1.471292
C	1.941831	-2.651945	0.041439
C	0.904674	-2.739558	1.143815
C	1.238329	-3.868706	2.107948
C	-0.728677	0.633273	-0.016341
C	2.815292	2.592575	-1.359907
C	-1.709224	0.275023	0.905838
C	-1.081941	0.801494	-1.347215
C	2.044369	3.603368	-0.546751
C	-3.020407	0.073803	0.509984
C	-2.388655	0.595214	-1.757558
C	-3.345573	0.228007	-0.827303
H	2.940365	-2.455378	0.434688
H	1.992824	-3.585724	-0.523173
H	0.865513	-1.797657	1.693472
H	-0.084159	-2.894948	0.707512
H	0.498760	-3.927651	2.907204
H	1.256012	-4.835819	1.602012
H	2.214190	-3.719203	2.573402
H	3.812262	2.431653	-0.945023
H	2.929137	2.927377	-2.388971
H	-0.347896	1.108489	-2.079802
H	1.032509	3.745681	-0.927836
H	1.989269	3.334531	0.508478
H	2.560545	4.562677	-0.609254
H	-3.770370	-0.202672	1.238320
H	-2.647605	0.725405	-2.799135

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	1.722090
Cl2	C18	1.728883
S3	P5	2.073471
S3	C8	1.828236
S4	P5	1.917773
P5	O7	1.596583
P5	O6	1.638743
O6	C11	1.359467
O7	C12	1.447129
C8	H19	1.091033
C8	H20	1.092397
C8	C9	1.516115
C9	H22	1.091924
C9	H21	1.091253
C9	C10	1.521793
C10	H24	1.091600
C10	H25	1.091468
C10	H23	1.090526
C11	C14	1.387198
C11	C13	1.392921
C12	H26	1.091776
C12	H27	1.088129
C12	C15	1.509055
C13	C16	1.384338
C14	C17	1.385076
C14	H28	1.081551
C15	H29	1.090568
C15	H31	1.091154
C15	H30	1.090329
C16	C18	1.384864
C16	H32	1.081368
C17	C18	1.384163
C17	H33	1.081151

Solvation input


CPCM Dielectric	-0.01543347Eh
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	-2637.01036566	Eh
Nuclear Repulsion	2151.73468295	Eh
Electronic Energy	-4788.74504860	Eh
One Electron Energy	-7915.27766904	Eh
Two Electron Energy	3126.53262044	Eh
Potential Energy	-5268.01150707	Eh
Kinetic Energy	2631.00114141	Eh
Virial Ratio	2.00228401
Dispersion correction	-0.019155748	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	20.48944	-20.66726	-0.17783
y	-4.75788	4.85221	0.09433
z	-0.33297	-0.82572	-1.15870
μ [Debye]			2.98928

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2637.01036566	Eh
Final Single Point Energy	-2637.0295214
CPCM Dielectric	-0.01543347	Eh
Nuclear Repulsion	2151.73468295	Eh
Dispersion correction	-0.019155748	Eh

Report data

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