Prothiofos_CONF432_water

Title:	Prothiofos_CONF432_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/393842
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_CONF432_water
Cl	-1.578230	-0.850307	2.114175
Cl	-5.108825	0.179066	-1.801712
S	1.086828	-1.364400	-0.227662
S	2.788433	0.950749	1.658315
P	1.448771	0.602166	0.331079
O	0.023453	1.227895	0.822021
O	1.572399	1.312121	-1.095613
C	1.761081	-2.315467	1.187485
C	3.218756	-2.693874	1.006503
C	3.478453	-3.598963	-0.185013
C	-1.158288	0.971166	0.174349
C	2.703147	1.075363	-1.967923
C	-2.021750	0.013177	0.693910
C	-1.525527	1.689734	-0.950966
C	3.770864	2.122389	-1.780941
C	-3.243678	-0.236008	0.091275
C	-2.743842	1.451511	-1.564228
C	-3.587667	0.485971	-1.040255
H	1.125211	-3.200081	1.244719
H	1.601792	-1.742301	2.099263
H	3.822437	-1.787366	0.934975
H	3.529626	-3.199539	1.925039
H	2.895209	-4.519186	-0.120445
H	3.226645	-3.110339	-1.127542
H	4.531003	-3.877967	-0.236118
H	3.102408	0.071740	-1.802537
H	2.294384	1.103466	-2.976557
H	-0.868669	2.453573	-1.343373
H	4.224753	2.066505	-0.792574
H	4.555367	1.957285	-2.520142
H	3.377587	3.127608	-1.931525
H	-3.909987	-0.982924	0.500034
H	-3.024723	2.018404	-2.440555

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	1.720310
Cl2	C18	1.728563
S3	P5	2.076193
S3	C8	1.833518
S4	P5	1.917749
P5	O7	1.598365
P5	O6	1.632205
O6	C11	1.371824
O7	C12	1.447608
C8	H20	1.088683
C8	C9	1.516827
C8	H19	1.090939
C9	H21	1.091469
C9	H22	1.093639
C9	C10	1.518664
C10	H25	1.090099
C10	H24	1.091110
C10	H23	1.091400
C11	C14	1.384752
C11	C13	1.390415
C12	H26	1.092713
C12	H27	1.088678
C12	C15	1.507065
C13	C16	1.385052
C14	C17	1.384605
C14	H28	1.081155
C15	H31	1.089866
C15	H29	1.089040
C15	H30	1.090469
C16	H32	1.081173
C16	C18	1.385620
C17	H33	1.080838
C17	C18	1.385228

Solvation input


CPCM Dielectric	-0.01796329Eh
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	-2636.99573563	Eh
Nuclear Repulsion	2144.84433331	Eh
Electronic Energy	-4781.84006895	Eh
One Electron Energy	-7901.78057918	Eh
Two Electron Energy	3119.94051023	Eh
Potential Energy	-5268.01553084	Eh
Kinetic Energy	2631.01979520	Eh
Virial Ratio	2.00227134
Dispersion correction	-0.018030345	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	36.30835	-35.90067	0.40768
y	-8.61690	7.79066	-0.82624
z	-8.88043	7.27442	-1.60602
μ [Debye]			4.70623

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2636.99573563	Eh
Final Single Point Energy	-2637.01376598
CPCM Dielectric	-0.01796329	Eh
Nuclear Repulsion	2144.84433331	Eh
Dispersion correction	-0.018030345	Eh

Report data

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