Prothiofos_CONF313_octanol

Title:	Prothiofos_CONF313_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/394178
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_CONF313_octanol
Cl	-1.469298	1.386022	2.020257
Cl	-4.820811	-1.695486	-0.823029
S	1.822494	-1.185759	-0.734008
S	2.263436	1.137419	1.720118
P	1.683777	0.780019	-0.073952
O	0.182203	1.320132	-0.425093
O	2.406881	1.577473	-1.253957
C	1.847691	-2.144293	0.822956
C	0.495001	-2.322235	1.481647
C	-0.509274	-3.081248	0.633726
C	-0.959180	0.580073	-0.503223
C	3.845490	1.703495	-1.273614
C	-1.843279	0.540651	0.569770
C	-1.287473	-0.074320	-1.680305
C	4.260641	3.094032	-0.869725
C	-3.036671	-0.158456	0.476597
C	-2.475784	-0.775770	-1.788456
C	-3.336938	-0.816603	-0.704042
H	2.567094	-1.672707	1.491543
H	2.265619	-3.106990	0.520415
H	0.671830	-2.865105	2.415175
H	0.095800	-1.347702	1.771693
H	-0.740313	-2.554559	-0.292460
H	-0.131518	-4.070154	0.366869
H	-1.445874	-3.222905	1.173430
H	4.308782	0.955747	-0.625159
H	4.147963	1.480863	-2.296243
H	-0.614724	-0.024135	-2.526088
H	5.344147	3.183763	-0.956707
H	3.810598	3.849210	-1.514646
H	3.987892	3.309011	0.163257
H	-3.716004	-0.185260	1.317539
H	-2.719981	-1.284127	-2.710752

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	1.720008
Cl2	C18	1.728720
S3	C8	1.828540
S3	P5	2.078268
S4	P5	1.918965
P5	O6	1.633936
P5	O7	1.597255
O6	C11	1.362552
O7	C12	1.444252
C8	H19	1.089469
C8	C9	1.515027
C8	H20	1.092236
C9	H21	1.094281
C9	C10	1.517774
C9	H22	1.092338
C10	H24	1.091718
C10	H25	1.090214
C10	H23	1.090230
C11	C14	1.386192
C11	C13	1.390863
C12	H27	1.089415
C12	C15	1.506343
C12	H26	1.092822
C13	C16	1.386224
C14	C17	1.384129
C14	H28	1.081877
C15	H29	1.090689
C15	H31	1.089798
C15	H30	1.090301
C16	H32	1.081386
C16	C18	1.384639
C17	H33	1.081059
C17	C18	1.385355

Solvation input


CPCM Dielectric	-0.01560609Eh
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	-2637.00745274	Eh
Nuclear Repulsion	2178.58900501	Eh
Electronic Energy	-4815.59645775	Eh
One Electron Energy	-7969.21505583	Eh
Two Electron Energy	3153.61859808	Eh
Potential Energy	-5268.02273627	Eh
Kinetic Energy	2631.01528353	Eh
Virial Ratio	2.00227751
Dispersion correction	-0.020523785	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	24.08698	-23.36333	0.72366
y	-7.59476	6.33408	-1.26068
z	-3.46833	2.39774	-1.07059
μ [Debye]			4.58874

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2637.00745274	Eh
Final Single Point Energy	-2637.02797653
CPCM Dielectric	-0.01560609	Eh
Nuclear Repulsion	2178.58900501	Eh
Dispersion correction	-0.020523785	Eh

Report data

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