Prothiofos_CONF536_octanol

Title:	Prothiofos_CONF536_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/394070
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_CONF536_octanol
Cl	-1.103081	3.007283	-0.681700
Cl	-5.314955	-0.077993	0.599931
S	2.120996	-1.670919	-1.096684
S	1.311887	-0.039413	1.821640
P	1.599085	0.047512	-0.075635
O	0.296079	0.490737	-0.962056
O	2.671052	1.103047	-0.596109
C	3.297138	-2.450424	0.081086
C	2.643030	-3.479244	0.983314
C	2.070155	-4.672257	0.237608
C	-0.993979	0.320639	-0.559077
C	2.809228	2.411999	0.009982
C	-1.789994	1.451140	-0.413005
C	-1.537055	-0.932901	-0.328817
C	4.178897	2.537673	0.624822
C	-3.126048	1.336717	-0.065190
C	-2.867630	-1.062622	0.031812
C	-3.650065	0.074132	0.158497
H	3.791029	-1.665230	0.652886
H	4.058259	-2.907235	-0.553371
H	3.411932	-3.819887	1.682959
H	1.870368	-2.997791	1.585634
H	1.265893	-4.380454	-0.440193
H	2.835757	-5.178612	-0.353567
H	1.655484	-5.401775	0.934181
H	2.657527	3.136510	-0.790216
H	2.032803	2.574535	0.760557
H	-0.926596	-1.819652	-0.444286
H	4.300204	3.542077	1.032820
H	4.315277	1.826185	1.440712
H	4.966743	2.379293	-0.113097
H	-3.740565	2.220777	0.036976
H	-3.282855	-2.045159	0.208431

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	1.722100
Cl2	C18	1.729123
S3	C8	1.837955
S3	P5	2.065899
S4	P5	1.920857
P5	O6	1.637075
P5	O7	1.591905
O6	C11	1.362195
O7	C12	1.449067
C8	H20	1.091108
C8	C9	1.516688
C8	H19	1.089685
C9	H22	1.091601
C9	C10	1.519060
C9	H21	1.093961
C10	H24	1.091801
C10	H25	1.090579
C10	H23	1.091513
C11	C13	1.390327
C11	C14	1.385393
C12	C15	1.506591
C12	H26	1.090067
C12	H27	1.092070
C13	C16	1.385319
C14	H28	1.082738
C14	C17	1.384670
C15	H29	1.090874
C15	H30	1.091096
C15	H31	1.091013
C16	C18	1.385190
C16	H32	1.081495
C17	H33	1.081196
C17	C18	1.385808

Solvation input


CPCM Dielectric	-0.01470974Eh
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	-2637.01052170	Eh
Nuclear Repulsion	2111.72466203	Eh
Electronic Energy	-4748.73518373	Eh
One Electron Energy	-7835.59361975	Eh
Two Electron Energy	3086.85843601	Eh
Potential Energy	-5268.01630129	Eh
Kinetic Energy	2631.00577959	Eh
Virial Ratio	2.00228230
Dispersion correction	-0.017563247	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	33.88718	-32.67859	1.20859
y	-17.77242	17.22447	-0.54795
z	5.18559	-5.30824	-0.12265
μ [Debye]			3.38735

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2637.0105217	Eh
Final Single Point Energy	-2637.02808495
CPCM Dielectric	-0.01470974	Eh
Nuclear Repulsion	2111.72466203	Eh
Dispersion correction	-0.017563247	Eh

Report data

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