Prothiofos_CONF158_octanol

Title:	Prothiofos_CONF158_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/394248
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_CONF158_octanol
Cl	-1.162792	3.083336	-0.952089
Cl	-5.444912	0.116516	0.351412
S	1.786050	-1.741057	-1.257130
S	1.314443	-0.399494	1.883408
P	1.538227	-0.114321	-0.002813
O	0.281719	0.598828	-0.768163
O	2.723595	0.852733	-0.442005
C	3.114556	-2.658522	-0.383825
C	2.583850	-3.725756	0.554101
C	3.726629	-4.479885	1.217837
C	-1.034350	0.436085	-0.461779
C	3.275425	1.866634	0.428370
C	-1.850000	1.560957	-0.534574
C	-1.594103	-0.787876	-0.127903
C	2.372542	3.065360	0.567774
C	-3.209948	1.469426	-0.290611
C	-2.951156	-0.891037	0.128620
C	-3.747765	0.238231	0.044749
H	3.758064	-1.944753	0.132950
H	3.713127	-3.097964	-1.183463
H	1.951074	-3.262491	1.313068
H	1.953493	-4.420797	-0.005043
H	3.346078	-5.247686	1.892300
H	4.362091	-4.975120	0.481316
H	4.358503	-3.810643	1.804519
H	3.498791	1.423649	1.400681
H	4.219434	2.139611	-0.040424
H	-0.983728	-1.680140	-0.080490
H	1.445690	2.823410	1.088054
H	2.889612	3.824973	1.155634
H	2.129133	3.500383	-0.401067
H	-3.833238	2.350517	-0.357761
H	-3.373826	-1.852099	0.386560

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	1.721689
Cl2	C18	1.728920
S3	P5	2.069057
S3	C8	1.835574
S4	P5	1.920738
P5	O6	1.634978
P5	O7	1.591597
O6	C11	1.361027
O7	C12	1.445705
C8	H19	1.091158
C8	C9	1.516688
C8	H20	1.091246
C9	H21	1.091353
C9	C10	1.521578
C9	H22	1.092279
C10	H25	1.091488
C10	H23	1.090522
C10	H24	1.091574
C11	C13	1.391374
C11	C14	1.386678
C12	H26	1.091566
C12	C15	1.507175
C12	H27	1.088778
C13	C16	1.384686
C14	C17	1.384933
C14	H28	1.082100
C15	H30	1.090850
C15	H31	1.089562
C15	H29	1.090085
C16	C18	1.384758
C16	H32	1.081351
C17	C18	1.384509
C17	H33	1.081121

Solvation input


CPCM Dielectric	-0.01460126Eh
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	-2637.01013815	Eh
Nuclear Repulsion	2104.52906202	Eh
Electronic Energy	-4741.53920017	Eh
One Electron Energy	-7821.12365815	Eh
Two Electron Energy	3079.58445797	Eh
Potential Energy	-5268.02033050	Eh
Kinetic Energy	2631.01019235	Eh
Virial Ratio	2.00228047
Dispersion correction	-0.017542657	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	35.10102	-33.65672	1.44430
y	-17.55691	16.94104	-0.61587
z	7.86907	-7.97131	-0.10224
μ [Debye]			3.99939

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2637.01013815	Eh
Final Single Point Energy	-2637.02768081
CPCM Dielectric	-0.01460126	Eh
Nuclear Repulsion	2104.52906202	Eh
Dispersion correction	-0.017542657	Eh

Report data

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