Prothiofos_CONF555_octanol

Title:	Prothiofos_CONF555_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/394060
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_CONF555_octanol
Cl	-1.075897	3.072460	-0.409271
Cl	-5.388189	-0.007249	0.485747
S	2.013575	-1.644282	-1.283016
S	1.272163	-0.294448	1.793963
P	1.553293	-0.021596	-0.086357
O	0.265222	0.559121	-0.910290
O	2.660736	1.040982	-0.506415
C	3.131281	-2.605822	-0.191695
C	2.408334	-3.717541	0.543872
C	3.375573	-4.533011	1.388744
C	-1.033489	0.383656	-0.540098
C	2.796855	2.319252	0.159387
C	-1.804110	1.516045	-0.301249
C	-1.611588	-0.871242	-0.437734
C	4.247076	2.532557	0.504514
C	-3.149408	1.404907	0.009032
C	-2.952179	-0.998740	-0.115856
C	-3.709224	0.141327	0.100853
H	3.636711	-1.924516	0.493615
H	3.894259	-3.004633	-0.862074
H	1.629117	-3.286656	1.175321
H	1.908795	-4.366434	-0.179273
H	2.855572	-5.341613	1.903428
H	4.159640	-4.983038	0.776833
H	3.859900	-3.916922	2.148353
H	2.432235	3.080834	-0.530070
H	2.178211	2.350674	1.058510
H	-1.021301	-1.759253	-0.624631
H	4.365997	3.513859	0.964981
H	4.601290	1.784055	1.214033
H	4.881156	2.501626	-0.382156
H	-3.743990	2.291857	0.180461
H	-3.395227	-1.982018	-0.039716

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	1.721741
Cl2	C18	1.728913
S3	C8	1.834341
S3	P5	2.068082
S4	P5	1.920699
P5	O6	1.635611
P5	O7	1.591210
O6	C11	1.361793
O7	C12	1.447686
C8	H19	1.090544
C8	C9	1.516453
C8	H20	1.091143
C9	C10	1.521299
C9	H21	1.091590
C9	H22	1.092493
C10	H24	1.091659
C10	H25	1.091395
C10	H23	1.090476
C11	C13	1.390399
C11	C14	1.385441
C12	C15	1.505906
C12	H26	1.090094
C12	H27	1.091847
C13	C16	1.385082
C14	H28	1.082558
C14	C17	1.384574
C15	H29	1.090470
C15	H30	1.090477
C15	H31	1.090503
C16	C18	1.385085
C16	H32	1.081479
C17	H33	1.081168
C17	C18	1.385580

Solvation input


CPCM Dielectric	-0.01456456Eh
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	-2637.01142637	Eh
Nuclear Repulsion	2097.19658647	Eh
Electronic Energy	-4734.20801283	Eh
One Electron Energy	-7806.49208535	Eh
Two Electron Energy	3072.28407251	Eh
Potential Energy	-5268.02179525	Eh
Kinetic Energy	2631.01036888	Eh
Virial Ratio	2.00228089
Dispersion correction	-0.017133538	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	36.75781	-35.62038	1.13743
y	-18.22101	17.68593	-0.53509
z	6.34390	-6.59488	-0.25098
μ [Debye]			3.25813

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2637.01142637	Eh
Final Single Point Energy	-2637.02855991
CPCM Dielectric	-0.01456456	Eh
Nuclear Repulsion	2097.19658647	Eh
Dispersion correction	-0.017133538	Eh

Report data

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