Prothiofos_CONF60_octanol

Title:	Prothiofos_CONF60_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/394039
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_CONF60_octanol
Cl	-0.461229	1.637233	-2.162105
Cl	-4.791060	-1.076988	-0.516882
S	2.020069	-0.682283	-0.915288
S	1.900928	-0.539548	2.486318
P	1.799451	0.429786	0.835149
O	0.432507	1.314726	0.608592
O	2.870262	1.596262	0.734128
C	1.748358	-2.404049	-0.361365
C	0.285715	-2.779423	-0.227987
C	0.127298	-4.252322	0.117941
C	-0.778005	0.738379	0.361740
C	3.014973	2.478017	-0.404371
C	-1.318036	0.812227	-0.918342
C	-1.498462	0.122898	1.373387
C	2.437792	3.838604	-0.112511
C	-2.556246	0.256066	-1.195628
C	-2.737072	-0.437641	1.110773
C	-3.248950	-0.374244	-0.174864
H	2.300973	-2.559051	0.565369
H	2.236844	-2.997520	-1.137201
H	-0.179582	-2.170209	0.548707
H	-0.237415	-2.555915	-1.160352
H	0.617398	-4.496136	1.062081
H	-0.926697	-4.513600	0.217988
H	0.553973	-4.894800	-0.654170
H	4.086341	2.538453	-0.586550
H	2.558021	2.045564	-1.296759
H	-1.092252	0.086591	2.375003
H	2.669835	4.503493	-0.944956
H	1.355941	3.812016	0.000174
H	2.872632	4.271120	0.787579
H	-2.969126	0.317676	-2.193124
H	-3.291054	-0.917493	1.905500

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	1.720959
Cl2	C18	1.728852
S3	C8	1.828971
S3	P5	2.085521
S4	P5	1.917359
P5	O6	1.644075
P5	O7	1.586666
O6	C11	1.363250
O7	C12	1.447278
C8	H19	1.090066
C8	H20	1.092130
C8	C9	1.515922
C9	C10	1.521247
C9	H22	1.092211
C9	H21	1.091282
C10	H24	1.090496
C10	H25	1.091323
C10	H23	1.091349
C11	C13	1.391293
C11	C14	1.386111
C12	C15	1.506492
C12	H26	1.088426
C12	H27	1.091869
C13	C16	1.385412
C14	H28	1.081462
C14	C17	1.384675
C15	H31	1.089182
C15	H30	1.088029
C15	H29	1.090360
C16	C18	1.385312
C16	H32	1.081325
C17	C18	1.385244
C17	H33	1.081085

Solvation input


CPCM Dielectric	-0.01488300Eh
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	-2637.00921799	Eh
Nuclear Repulsion	2182.73908863	Eh
Electronic Energy	-4819.74830663	Eh
One Electron Energy	-7977.10853485	Eh
Two Electron Energy	3157.36022823	Eh
Potential Energy	-5268.02128703	Eh
Kinetic Energy	2631.01206904	Eh
Virial Ratio	2.00227941
Dispersion correction	-0.020114625	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	15.14722	-15.32839	-0.18117
y	-8.39304	8.28758	-0.10546
z	2.43439	-3.61792	-1.18353
μ [Debye]			3.05513

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2637.00921799	Eh
Final Single Point Energy	-2637.02933262
CPCM Dielectric	-0.014883	Eh
Nuclear Repulsion	2182.73908863	Eh
Dispersion correction	-0.020114625	Eh

Report data

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