Prothiofos_CONF629_octanol

Title:	Prothiofos_CONF629_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/394029
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_CONF629_octanol
Cl	-1.772905	-1.732169	-1.585310
Cl	-5.376787	1.590143	0.624416
S	2.669378	-1.054300	-0.996994
S	0.909090	-0.409814	1.883656
P	1.391074	0.133380	0.106192
O	0.129666	0.342498	-0.909243
O	2.072907	1.564172	-0.081102
C	2.245284	-2.761174	-0.475011
C	3.445090	-3.478708	0.119962
C	3.936573	-2.894984	1.432826
C	-1.131559	0.641651	-0.491249
C	3.219618	1.976160	0.688478
C	-2.152376	-0.254838	-0.785059
C	-1.427052	1.821122	0.172852
C	3.172303	3.475156	0.832997
C	-3.465330	0.032981	-0.451869
C	-2.732787	2.116711	0.524787
C	-3.740756	1.221233	0.205029
H	1.886853	-3.271199	-1.368058
H	1.419766	-2.715378	0.236118
H	3.140019	-4.518238	0.270922
H	4.258700	-3.506838	-0.609433
H	3.146728	-2.884166	2.184800
H	4.763890	-3.485669	1.827789
H	4.293408	-1.871217	1.312707
H	3.208494	1.489990	1.666877
H	4.121247	1.657584	0.162020
H	-0.637352	2.524890	0.402446
H	4.040186	3.810625	1.400673
H	3.194997	3.971676	-0.137617
H	2.276749	3.793164	1.367510
H	-4.253915	-0.665400	-0.695693
H	-2.955826	3.040582	1.040221

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	1.722471
Cl2	C18	1.728750
S3	C8	1.834596
S3	P5	2.064380
S4	P5	1.920090
P5	O7	1.595977
P5	O6	1.632786
O6	C11	1.361947
O7	C12	1.441157
C8	C9	1.519336
C8	H19	1.089097
C8	H20	1.090542
C9	H22	1.093055
C9	H21	1.093837
C9	C10	1.518519
C10	H25	1.090806
C10	H24	1.090577
C10	H23	1.090613
C11	C14	1.385460
C11	C13	1.389994
C12	C15	1.506690
C12	H27	1.091597
C12	H26	1.092588
C13	C16	1.384812
C14	H28	1.082418
C14	C17	1.384260
C15	H31	1.090344
C15	H29	1.089962
C15	H30	1.090476
C16	H32	1.081227
C16	C18	1.385394
C17	H33	1.081183
C17	C18	1.385687

Solvation input


CPCM Dielectric	-0.01516024Eh
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	-2637.01116968	Eh
Nuclear Repulsion	2107.33819276	Eh
Electronic Energy	-4744.34936244	Eh
One Electron Energy	-7826.93713135	Eh
Two Electron Energy	3082.58776891	Eh
Potential Energy	-5268.02858357	Eh
Kinetic Energy	2631.01741389	Eh
Virial Ratio	2.00227811
Dispersion correction	-0.017441004	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	38.57242	-37.19079	1.38164
y	-2.40912	2.66462	0.25550
z	9.28445	-9.31780	-0.03335
μ [Debye]			3.57239

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2637.01116968	Eh
Final Single Point Energy	-2637.02861068
CPCM Dielectric	-0.01516024	Eh
Nuclear Repulsion	2107.33819276	Eh
Dispersion correction	-0.017441004	Eh

Report data

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