Prothiofos_CONF314_water

Title:	Prothiofos_CONF314_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/393881
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_CONF314_water
Cl	-1.458077	1.337139	2.034489
Cl	-4.792940	-1.742769	-0.828451
S	1.810956	-1.173678	-0.732800
S	2.264161	1.144533	1.710479
P	1.675153	0.793399	-0.082387
O	0.171703	1.336313	-0.425820
O	2.396097	1.588588	-1.266320
C	1.839786	-2.128936	0.826631
C	0.490027	-2.294302	1.494118
C	-0.525499	-3.046639	0.653521
C	-0.965179	0.582789	-0.507423
C	3.836469	1.713084	-1.285431
C	-1.836026	0.511535	0.573625
C	-1.293658	-0.055515	-1.692613
C	4.251895	3.097618	-0.862711
C	-3.019517	-0.203707	0.480893
C	-2.473018	-0.771794	-1.801434
C	-3.321824	-0.843631	-0.708952
H	2.566816	-1.659970	1.488351
H	2.247458	-3.095172	0.522718
H	0.668948	-2.837588	2.426482
H	0.101303	-1.316226	1.785484
H	-0.747631	-2.525604	-0.278155
H	-0.160696	-4.042934	0.397442
H	-1.464330	-3.167990	1.193701
H	4.296862	0.955554	-0.647295
H	4.136696	1.504381	-2.310901
H	-0.628476	0.017933	-2.542329
H	3.801890	3.860620	-1.497619
H	3.979013	3.297355	0.172917
H	5.334759	3.187682	-0.949122
H	-3.689172	-0.256473	1.327930
H	-2.719378	-1.267350	-2.729691

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	1.720056
Cl2	C18	1.728268
S3	C8	1.828982
S3	P5	2.076264
S4	P5	1.919530
P5	O6	1.634951
P5	O7	1.598056
O6	C11	1.366367
O7	C12	1.445869
C8	H19	1.089208
C8	C9	1.514838
C8	H20	1.091866
C9	H21	1.093835
C9	C10	1.517863
C9	H22	1.092077
C10	H24	1.091449
C10	H25	1.089919
C10	H23	1.090340
C11	C14	1.385643
C11	C13	1.390006
C12	H27	1.088707
C12	C15	1.506056
C12	H26	1.092260
C13	C16	1.385937
C14	C17	1.384120
C14	H28	1.081609
C15	H31	1.090033
C15	H30	1.089442
C15	H29	1.089855
C16	H32	1.081061
C16	C18	1.384422
C17	H33	1.080708
C17	C18	1.385334

Solvation input


CPCM Dielectric	-0.01810268Eh
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	-2636.99417716	Eh
Nuclear Repulsion	2182.12229944	Eh
Electronic Energy	-4819.11647660	Eh
One Electron Energy	-7976.36502273	Eh
Two Electron Energy	3157.24854613	Eh
Potential Energy	-5268.01904394	Eh
Kinetic Energy	2631.02486678	Eh
Virial Ratio	2.00226882
Dispersion correction	-0.020659440	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	23.93790	-23.21455	0.72335
y	-7.23448	5.89866	-1.33582
z	-3.40504	2.28214	-1.12289
μ [Debye]			4.80160

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2636.99417716	Eh
Final Single Point Energy	-2637.0148366
CPCM Dielectric	-0.01810268	Eh
Nuclear Repulsion	2182.12229944	Eh
Dispersion correction	-0.020659440	Eh

Report data

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