Prothiofos_CONF401_octanol

Title:	Prothiofos_CONF401_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/394138
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_CONF401_octanol
Cl	-1.022086	1.838916	-2.147402
Cl	-5.218049	-1.019366	-0.392020
S	1.378361	-0.586530	-1.023513
S	1.667803	-0.264564	2.363417
P	1.384699	0.615332	0.676649
O	-0.005849	1.470686	0.559069
O	2.319227	1.854355	0.322819
C	1.459288	-2.282390	-0.343573
C	2.875328	-2.762620	-0.089590
C	2.879626	-4.186517	0.445623
C	-1.207174	0.856973	0.353428
C	3.707289	1.923894	0.706158
C	-1.812947	0.966013	-0.894183
C	-1.851190	0.171341	1.370369
C	4.602041	1.110902	-0.196088
C	-3.050889	0.392532	-1.130687
C	-3.088635	-0.409842	1.147437
C	-3.674148	-0.296717	-0.102739
H	0.967493	-2.892996	-1.103515
H	0.844418	-2.327976	0.555175
H	3.449957	-2.709245	-1.017025
H	3.362084	-2.097289	0.625904
H	2.340422	-4.256780	1.391920
H	2.412479	-4.880758	-0.255324
H	3.898713	-4.533036	0.620543
H	3.954856	2.982501	0.644504
H	3.812656	1.616419	1.748656
H	-1.392852	0.104050	2.347852
H	4.435221	0.038919	-0.089991
H	4.470505	1.381699	-1.243733
H	5.640463	1.309408	0.072517
H	-3.514968	0.482671	-2.103258
H	-3.585956	-0.940494	1.947286

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	1.719878
Cl2	C18	1.729027
S3	C8	1.828882
S3	P5	2.082081
S4	P5	1.923422
P5	O6	1.636789
P5	O7	1.591765
O6	C11	1.364593
O7	C12	1.441701
C8	C9	1.516673
C8	H20	1.089904
C8	H19	1.091885
C9	C10	1.521169
C9	H21	1.092329
C9	H22	1.091572
C10	H25	1.090509
C10	H24	1.091569
C10	H23	1.091401
C11	C14	1.385286
C11	C13	1.391181
C12	H27	1.091991
C12	H26	1.088917
C12	C15	1.508504
C13	C16	1.384671
C14	C17	1.385187
C14	H28	1.081700
C15	H29	1.090061
C15	H31	1.090813
C15	H30	1.090043
C16	H32	1.081383
C16	C18	1.385710
C17	H33	1.081054
C17	C18	1.385122

Solvation input


CPCM Dielectric	-0.01435105Eh
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	-2637.00953470	Eh
Nuclear Repulsion	2139.12484619	Eh
Electronic Energy	-4776.13438088	Eh
One Electron Energy	-7890.37366174	Eh
Two Electron Energy	3114.23928086	Eh
Potential Energy	-5268.02609353	Eh
Kinetic Energy	2631.01655884	Eh
Virial Ratio	2.00227782
Dispersion correction	-0.017936376	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	36.32574	-35.33699	0.98875
y	-17.35363	16.49506	-0.85857
z	6.43991	-6.64666	-0.20675
μ [Debye]			3.36969

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2637.0095347	Eh
Final Single Point Energy	-2637.02747107
CPCM Dielectric	-0.01435105	Eh
Nuclear Repulsion	2139.12484619	Eh
Dispersion correction	-0.017936376	Eh

Report data

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