Prothiofos_CONF224_octanol

Title:	Prothiofos_CONF224_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/394212
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_CONF224_octanol
Cl	-1.001203	2.911785	0.157563
Cl	-5.618571	0.166108	0.104849
S	1.604060	-1.944910	-1.054493
S	0.837063	-0.209460	1.792167
P	1.271089	-0.148563	-0.076629
O	0.113267	0.492234	-1.042961
O	2.522584	0.731531	-0.517750
C	2.434126	-2.920214	0.249250
C	3.863413	-2.494652	0.527184
C	4.516399	-3.417694	1.545320
C	-1.216408	0.385661	-0.752203
C	2.751974	2.067536	-0.009843
C	-1.876778	1.471315	-0.188061
C	-1.923444	-0.767800	-1.047868
C	4.238307	2.303583	0.040926
C	-3.235014	1.412178	0.076807
C	-3.281427	-0.842825	-0.787583
C	-3.923216	0.247885	-0.223485
H	2.397628	-3.942622	-0.133305
H	1.813046	-2.885923	1.145583
H	4.433421	-2.498439	-0.404345
H	3.879414	-1.468799	0.902494
H	4.544131	-4.449841	1.190588
H	5.543749	-3.110398	1.744524
H	3.979839	-3.406734	2.495881
H	2.259870	2.772625	-0.681021
H	2.309394	2.171693	0.982768
H	-1.415377	-1.612130	-1.496032
H	4.697742	2.199605	-0.942563
H	4.425867	3.319624	0.390057
H	4.728730	1.616734	0.731345
H	-3.741657	2.261704	0.514290
H	-3.825416	-1.746743	-1.024597

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	1.720768
Cl2	C18	1.728791
S3	P5	2.072185
S3	C8	1.827559
S4	P5	1.919501
P5	O6	1.638588
P5	O7	1.592292
O6	C11	1.365260
O7	C12	1.447584
C8	C9	1.516975
C8	H19	1.092245
C8	H20	1.091022
C9	H22	1.092469
C9	H21	1.092094
C9	C10	1.521512
C10	H23	1.091756
C10	H24	1.090670
C10	H25	1.091597
C11	C13	1.390320
C11	C14	1.384843
C12	H26	1.090778
C12	C15	1.505816
C12	H27	1.091789
C13	C16	1.385084
C14	C17	1.384736
C14	H28	1.082532
C15	H30	1.090601
C15	H31	1.090392
C15	H29	1.090478
C16	H32	1.081560
C16	C18	1.385415
C17	H33	1.081280
C17	C18	1.385550

Solvation input


CPCM Dielectric	-0.01471609Eh
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	-2637.01337886	Eh
Nuclear Repulsion	2111.45153029	Eh
Electronic Energy	-4748.46490916	Eh
One Electron Energy	-7835.20139445	Eh
Two Electron Energy	3086.73648530	Eh
Potential Energy	-5268.02063707	Eh
Kinetic Energy	2631.00725821	Eh
Virial Ratio	2.00228282
Dispersion correction	-0.017473746	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	41.83486	-40.70401	1.13085
y	-14.43967	13.92082	-0.51885
z	4.62450	-5.05721	-0.43271
μ [Debye]			3.34831

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2637.01337886	Eh
Final Single Point Energy	-2637.03085261
CPCM Dielectric	-0.01471609	Eh
Nuclear Repulsion	2111.45153029	Eh
Dispersion correction	-0.017473746	Eh

Report data

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