Prothiofos_CONF432_octanol

Title:	Prothiofos_CONF432_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/394124
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_CONF432_octanol
Cl	-1.602018	-0.842191	2.119227
Cl	-5.112687	0.196218	-1.812620
S	1.092304	-1.369978	-0.216229
S	2.783428	0.953408	1.665427
P	1.445118	0.600894	0.338847
O	0.016210	1.221899	0.823573
O	1.568036	1.305295	-1.090533
C	1.778339	-2.317865	1.195095
C	3.233217	-2.701363	1.000812
C	3.480661	-3.613690	-0.187894
C	-1.160748	0.969776	0.174333
C	2.699117	1.074495	-1.960691
C	-2.033047	0.018912	0.693373
C	-1.521777	1.686645	-0.954659
C	3.757813	2.132130	-1.781670
C	-3.254309	-0.224613	0.086876
C	-2.739301	1.454158	-1.571296
C	-3.591181	0.495333	-1.047960
H	1.139738	-3.200029	1.265465
H	1.631835	-1.739970	2.106282
H	3.838838	-1.796748	0.918732
H	3.552890	-3.202387	1.919387
H	2.898557	-4.534357	-0.113643
H	3.221296	-3.131226	-1.131877
H	4.532912	-3.894008	-0.247364
H	3.108764	0.075173	-1.791639
H	2.289888	1.092879	-2.970068
H	-0.859906	2.446592	-1.346774
H	4.214760	2.085975	-0.793970
H	4.543310	1.971112	-2.521492
H	3.355827	3.133725	-1.936028
H	-3.926557	-0.966135	0.496186
H	-3.013896	2.021130	-2.449890

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	1.720565
Cl2	C18	1.728917
S3	P5	2.077721
S3	C8	1.833295
S4	P5	1.917069
P5	O7	1.598254
P5	O6	1.631682
O6	C11	1.367592
O7	C12	1.445610
C8	H20	1.088893
C8	C9	1.517065
C8	H19	1.091319
C9	H21	1.091715
C9	H22	1.094073
C9	C10	1.518747
C10	H25	1.090572
C10	H24	1.091396
C10	H23	1.091781
C11	C14	1.385231
C11	C13	1.390845
C12	H26	1.093176
C12	H27	1.089334
C12	C15	1.507142
C13	C16	1.385144
C14	C17	1.384433
C14	H28	1.081363
C15	H31	1.090235
C15	H29	1.089258
C15	H30	1.090994
C16	H32	1.081345
C16	C18	1.385517
C17	H33	1.081105
C17	C18	1.385253

Solvation input


CPCM Dielectric	-0.01542491Eh
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	-2637.00963281	Eh
Nuclear Repulsion	2142.99434144	Eh
Electronic Energy	-4780.00397425	Eh
One Electron Energy	-7897.99493671	Eh
Two Electron Energy	3117.99096247	Eh
Potential Energy	-5268.02335317	Eh
Kinetic Energy	2631.01372036	Eh
Virial Ratio	2.00227894
Dispersion correction	-0.018000834	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	36.42891	-35.99110	0.43780
y	-8.68551	7.91760	-0.76792
z	-8.90418	7.37531	-1.52887
μ [Debye]			4.48886

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2637.00963281	Eh
Final Single Point Energy	-2637.02763364
CPCM Dielectric	-0.01542491	Eh
Nuclear Repulsion	2142.99434144	Eh
Dispersion correction	-0.018000834	Eh

Report data

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