Prothiofos_CONF122_octanol

Title:	Prothiofos_CONF122_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/394269
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_CONF122_octanol
Cl	-1.549217	2.639377	0.528255
Cl	-4.873841	-1.561824	0.168801
S	2.268161	-1.230674	-0.736030
S	1.452469	0.973037	1.718459
P	1.616187	0.669055	-0.168729
O	0.272664	0.951478	-1.060656
O	2.530824	1.650902	-1.028849
C	2.162068	-2.191675	0.818025
C	0.789673	-2.765521	1.112561
C	0.346393	-3.828200	0.122475
C	-0.919571	0.354726	-0.763494
C	3.691939	2.306974	-0.479506
C	-1.867667	1.035807	-0.005980
C	-1.219284	-0.901975	-1.263065
C	4.869372	1.379293	-0.315518
C	-3.090575	0.450682	0.282260
C	-2.436649	-1.499502	-0.983059
C	-3.355498	-0.821045	-0.199982
H	2.519019	-1.554205	1.626251
H	2.899293	-2.985886	0.681524
H	0.836888	-3.201066	2.115071
H	0.056847	-1.957055	1.168518
H	0.304570	-3.446164	-0.898570
H	1.031709	-4.678064	0.126203
H	-0.646040	-4.205455	0.371335
H	3.917950	3.098729	-1.191873
H	3.425743	2.777663	0.469062
H	-0.499018	-1.415029	-1.885034
H	5.736333	1.967993	-0.012602
H	4.699225	0.626094	0.454102
H	5.118390	0.874513	-1.248852
H	-3.821631	0.985012	0.873507
H	-2.657166	-2.482528	-1.375406

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	1.719958
Cl2	C18	1.729196
S3	P5	2.087072
S3	C8	1.830264
S4	P5	1.918512
P5	O7	1.593860
P5	O6	1.637178
O6	C11	1.365958
O7	C12	1.442358
C8	C9	1.516416
C8	H20	1.092202
C8	H19	1.089500
C9	H21	1.094054
C9	C10	1.518570
C9	H22	1.092603
C10	H25	1.090493
C10	H23	1.090978
C10	H24	1.091760
C11	C14	1.385170
C11	C13	1.391612
C12	C15	1.507923
C12	H26	1.088772
C12	H27	1.091874
C13	C16	1.385986
C14	H28	1.081135
C14	C17	1.384709
C15	H31	1.089920
C15	H29	1.090847
C15	H30	1.090217
C16	H32	1.081446
C16	C18	1.385652
C17	H33	1.081159
C17	C18	1.384845

Solvation input


CPCM Dielectric	-0.01504356Eh
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	-2637.00796656	Eh
Nuclear Repulsion	2167.74269597	Eh
Electronic Energy	-4804.75066252	Eh
One Electron Energy	-7947.67060936	Eh
Two Electron Energy	3142.91994683	Eh
Potential Energy	-5268.02569864	Eh
Kinetic Energy	2631.01773208	Eh
Virial Ratio	2.00227677
Dispersion correction	-0.019622463	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	28.70016	-27.52580	1.17436
y	-16.59138	15.39652	-1.19486
z	0.38930	-0.69284	-0.30353
μ [Debye]			4.32774

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2637.00796656	Eh
Final Single Point Energy	-2637.02758902
CPCM Dielectric	-0.01504356	Eh
Nuclear Repulsion	2167.74269597	Eh
Dispersion correction	-0.019622463	Eh

Report data

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