Prothiofos_CONF152_octanol

Title:	Prothiofos_CONF152_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/394254
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_CONF152_octanol
Cl	-1.016376	2.885567	-0.147321
Cl	-5.589258	0.113901	0.315626
S	1.502379	-2.135107	-0.694204
S	0.948056	0.162264	1.779216
P	1.282549	-0.168175	-0.082410
O	0.093343	0.335165	-1.095796
O	2.529176	0.550208	-0.763170
C	2.294571	-2.886353	0.775418
C	3.734553	-2.471042	1.010757
C	4.669057	-2.769031	-0.147971
C	-1.224829	0.261616	-0.741233
C	2.857889	1.933930	-0.484078
C	-1.877137	1.401565	-0.283876
C	-1.931817	-0.922974	-0.868379
C	4.029533	2.017189	0.459416
C	-3.223892	1.364073	0.039084
C	-3.277082	-0.977425	-0.544970
C	-3.909709	0.167912	-0.090628
H	2.223815	-3.958399	0.579520
H	1.665804	-2.672314	1.639711
H	3.778016	-1.410496	1.270329
H	4.068065	-3.010976	1.901823
H	4.415935	-2.183425	-1.032603
H	5.699529	-2.530601	0.117448
H	4.635716	-3.824510	-0.425648
H	3.094145	2.374882	-1.451878
H	1.992275	2.463484	-0.081951
H	-1.434294	-1.811640	-1.233537
H	3.777728	1.634944	1.448520
H	4.890086	1.466314	0.078306
H	4.324532	3.061644	0.569391
H	-3.723784	2.256156	0.390727
H	-3.818567	-1.907487	-0.648094

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	1.720994
Cl2	C18	1.728827
S3	P5	2.071579
S3	C8	1.830772
S4	P5	1.920085
P5	O6	1.641497
P5	O7	1.591725
O6	C11	1.367005
O7	C12	1.449355
C8	H19	1.092092
C8	C9	1.517042
C8	H20	1.090029
C9	H21	1.092714
C9	H22	1.093964
C9	C10	1.518139
C10	H24	1.090490
C10	H23	1.090678
C10	H25	1.091903
C11	C13	1.390743
C11	C14	1.385371
C12	H27	1.091522
C12	H26	1.089446
C12	C15	1.506606
C13	C16	1.385445
C14	C17	1.384665
C14	H28	1.081941
C15	H30	1.090532
C15	H31	1.090874
C15	H29	1.089882
C16	H32	1.081368
C16	C18	1.384908
C17	H33	1.081136
C17	C18	1.385078

Solvation input


CPCM Dielectric	-0.01432546Eh
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	-2637.01094106	Eh
Nuclear Repulsion	2132.55331054	Eh
Electronic Energy	-4769.56425160	Eh
One Electron Energy	-7877.47713401	Eh
Two Electron Energy	3107.91288241	Eh
Potential Energy	-5268.02239373	Eh
Kinetic Energy	2631.01145267	Eh
Virial Ratio	2.00228030
Dispersion correction	-0.018319451	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	41.45133	-40.34877	1.10256
y	-13.45818	12.77957	-0.67860
z	2.68519	-2.98635	-0.30115
μ [Debye]			3.37861

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2637.01094106	Eh
Final Single Point Energy	-2637.02926051
CPCM Dielectric	-0.01432546	Eh
Nuclear Repulsion	2132.55331054	Eh
Dispersion correction	-0.018319451	Eh

Report data

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