Prothiofos_CONF20_water

Title:	Prothiofos_CONF20_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/393921
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_CONF20_water
Cl	-1.085384	3.037558	-1.113053
Cl	-5.541235	0.409326	0.321437
S	1.504929	-1.990971	-1.103851
S	1.176942	-0.516284	1.974970
P	1.415231	-0.296019	0.082625
O	0.226084	0.510436	-0.699353
O	2.677075	0.554624	-0.390344
C	2.418535	-3.134648	-0.010560
C	3.888478	-2.798809	0.149135
C	4.593753	-3.853811	0.987269
C	-1.105881	0.431397	-0.421147
C	3.253094	1.609007	0.420776
C	-1.859058	1.588207	-0.597743
C	-1.738531	-0.733217	-0.011883
C	2.382454	2.837151	0.488102
C	-3.225863	1.587905	-0.376128
C	-3.103850	-0.744275	0.221900
C	-3.835658	0.415959	0.038361
H	2.289208	-4.106619	-0.490269
H	1.900464	-3.172477	0.948362
H	4.354727	-2.725482	-0.835178
H	3.999255	-1.821801	0.624677
H	4.516778	-4.841764	0.530606
H	5.652958	-3.620029	1.094293
H	4.165699	-3.916467	1.988902
H	3.462958	1.215215	1.416380
H	4.202984	1.828388	-0.062741
H	-1.183406	-1.652194	0.115571
H	2.927292	3.618150	1.019434
H	2.140748	3.214255	-0.504820
H	1.455588	2.656013	1.032099
H	-3.799014	2.492964	-0.520782
H	-3.581699	-1.659721	0.541043

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	1.721840
Cl2	C18	1.728921
S3	P5	2.070902
S3	C8	1.827008
S4	P5	1.919966
P5	O6	1.635827
P5	O7	1.593595
O6	C11	1.363003
O7	C12	1.449633
C8	H20	1.090578
C8	C9	1.516253
C8	H19	1.091592
C9	H22	1.092225
C9	H21	1.091621
C9	C10	1.520826
C10	H23	1.091108
C10	H24	1.089965
C10	H25	1.091066
C11	C13	1.391643
C11	C14	1.387108
C12	H26	1.091028
C12	C15	1.506945
C12	H27	1.088213
C13	C16	1.384655
C14	C17	1.385234
C14	H28	1.081169
C15	H29	1.090469
C15	H30	1.089277
C15	H31	1.089874
C16	C18	1.384597
C16	H32	1.080999
C17	C18	1.383970
C17	H33	1.080848

Solvation input


CPCM Dielectric	-0.01634204Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
S	2.4900
P	2.1200
O	1.5200
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-2636.99717208	Eh
Nuclear Repulsion	2109.00648827	Eh
Electronic Energy	-4746.00366035	Eh
One Electron Energy	-7830.14117324	Eh
Two Electron Energy	3084.13751289	Eh
Potential Energy	-5268.01986125	Eh
Kinetic Energy	2631.02268917	Eh
Virial Ratio	2.00227078
Dispersion correction	-0.017799103	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	38.26826	-36.92967	1.33859
y	-16.09983	15.35525	-0.74458
z	7.33944	-7.35385	-0.01440
μ [Debye]			3.89355

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2636.99717208	Eh
Final Single Point Energy	-2637.01497118
CPCM Dielectric	-0.01634204	Eh
Nuclear Repulsion	2109.00648827	Eh
Dispersion correction	-0.017799103	Eh

Report data

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