Prothiofos_CONF485_octanol

Title:	Prothiofos_CONF485_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/394095
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_CONF485_octanol
Cl	-0.816723	0.805516	-2.644948
Cl	-4.966514	-1.144247	0.153033
S	1.893782	-0.861997	-1.024299
S	1.819697	0.150338	2.262258
P	1.700570	0.629249	0.401484
O	0.307441	1.390160	-0.019452
O	2.723741	1.722644	-0.136946
C	2.265743	-2.373856	-0.056052
C	1.130014	-3.381073	-0.086878
C	-0.154457	-2.906566	0.569864
C	-0.913235	0.786295	0.049274
C	2.912053	2.974516	0.570569
C	-1.563274	0.452859	-1.134866
C	-1.534291	0.540199	1.263282
C	4.229637	2.971592	1.301474
C	-2.815885	-0.137980	-1.110658
C	-2.782907	-0.056555	1.302719
C	-3.407913	-0.397108	0.114532
H	2.514390	-2.078492	0.963703
H	3.166931	-2.787762	-0.507966
H	0.934055	-3.685439	-1.117815
H	1.499380	-4.273700	0.426686
H	0.015453	-2.584369	1.598105
H	-0.599938	-2.073372	0.025821
H	-0.892751	-3.709010	0.590767
H	2.882872	3.750481	-0.193465
H	2.085636	3.160704	1.259523
H	-1.043259	0.822445	2.184098
H	4.253372	2.208040	2.078354
H	5.065479	2.806769	0.621537
H	4.373704	3.941541	1.778972
H	-3.315973	-0.392219	-2.035043
H	-3.258769	-0.247711	2.254500

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	1.721062
Cl2	C18	1.728854
S3	P5	2.072198
S3	C8	1.833460
S4	P5	1.925104
P5	O7	1.591320
P5	O6	1.642249
O6	C11	1.363608
O7	C12	1.450249
C8	H20	1.089809
C8	C9	1.518327
C8	H19	1.090397
C9	H21	1.092643
C9	H22	1.094058
C9	C10	1.518661
C10	H25	1.090611
C10	H23	1.090853
C10	H24	1.090252
C11	C14	1.385673
C11	C13	1.391373
C12	H27	1.091920
C12	H26	1.089367
C12	C15	1.506738
C13	C16	1.385175
C14	H28	1.081054
C14	C17	1.384454
C15	H29	1.089549
C15	H31	1.090670
C15	H30	1.090006
C16	H32	1.081302
C16	C18	1.385184
C17	H33	1.081144
C17	C18	1.385062

Solvation input


CPCM Dielectric	-0.01354409Eh
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	-2637.00786556	Eh
Nuclear Repulsion	2170.80244153	Eh
Electronic Energy	-4807.81030709	Eh
One Electron Energy	-7953.84535272	Eh
Two Electron Energy	3146.03504564	Eh
Potential Energy	-5268.02769749	Eh
Kinetic Energy	2631.01983193	Eh
Virial Ratio	2.00227594
Dispersion correction	-0.019549956	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	22.72618	-22.33620	0.38998
y	-5.19665	5.13837	-0.05828
z	12.11891	-11.85215	0.26675
μ [Debye]			1.21005

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2637.00786556	Eh
Final Single Point Energy	-2637.02741552
CPCM Dielectric	-0.01354409	Eh
Nuclear Repulsion	2170.80244153	Eh
Dispersion correction	-0.019549956	Eh

Report data

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