Prothiofos_CONF154_octanol

Title:	Prothiofos_CONF154_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/394252
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_CONF154_octanol
Cl	-1.554827	-2.186312	-0.410731
Cl	-5.414248	1.462689	0.384380
S	2.796414	-0.789293	-1.105428
S	0.998510	0.100551	1.696416
P	1.366960	0.371366	-0.168971
O	0.079004	0.124992	-1.147680
O	1.808872	1.837656	-0.626719
C	2.549400	-2.411715	-0.287469
C	3.458925	-2.601932	0.910551
C	3.208355	-3.945470	1.577563
C	-1.186738	0.461896	-0.756789
C	2.534981	2.736106	0.243538
C	-2.073738	-0.545153	-0.393816
C	-1.613000	1.779698	-0.759081
C	3.978994	2.341225	0.420069
C	-3.379586	-0.244557	-0.042694
C	-2.914872	2.096120	-0.409644
C	-3.785195	1.079893	-0.051049
H	2.753460	-3.149506	-1.064834
H	1.497587	-2.516653	-0.019576
H	4.501153	-2.529271	0.590972
H	3.289736	-1.795423	1.626111
H	2.181233	-4.023480	1.938589
H	3.382080	-4.775214	0.889863
H	3.869277	-4.084033	2.433644
H	2.453488	3.707873	-0.240659
H	2.021676	2.795225	1.205004
H	-0.930784	2.566599	-1.052163
H	4.481056	3.115110	1.002656
H	4.089215	1.401259	0.961417
H	4.496227	2.257145	-0.535726
H	-4.063280	-1.034551	0.235944
H	-3.239106	3.127327	-0.420113

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	1.721324
Cl2	C18	1.729146
S3	C8	1.833665
S3	P5	2.065773
S4	P5	1.920616
P5	O6	1.636277
P5	O7	1.598382
O6	C11	1.366895
O7	C12	1.446304
C8	C9	1.516137
C8	H19	1.090996
C8	H20	1.090454
C9	H22	1.091379
C9	C10	1.520784
C9	H21	1.092543
C10	H25	1.090363
C10	H23	1.091515
C10	H24	1.091598
C11	C14	1.385029
C11	C13	1.390204
C12	H27	1.091510
C12	C15	1.507404
C12	H26	1.088769
C13	C16	1.385238
C14	H28	1.081910
C14	C17	1.384594
C15	H30	1.090295
C15	H29	1.091042
C15	H31	1.090020
C16	H32	1.081280
C16	C18	1.385192
C17	H33	1.081030
C17	C18	1.385197

Solvation input


CPCM Dielectric	-0.01478623Eh
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	-2637.01120494	Eh
Nuclear Repulsion	2124.39872318	Eh
Electronic Energy	-4761.40992812	Eh
One Electron Energy	-7861.13916297	Eh
Two Electron Energy	3099.72923485	Eh
Potential Energy	-5268.02305226	Eh
Kinetic Energy	2631.01184732	Eh
Virial Ratio	2.00228025
Dispersion correction	-0.017927241	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	37.30939	-36.20731	1.10209
y	-3.91822	4.51027	0.59205
z	7.30546	-7.54346	-0.23799
μ [Debye]			3.23694

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2637.01120494	Eh
Final Single Point Energy	-2637.02913218
CPCM Dielectric	-0.01478623	Eh
Nuclear Repulsion	2124.39872318	Eh
Dispersion correction	-0.017927241	Eh

Report data

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