Prothiofos_CONF273_water

Title:	Prothiofos_CONF273_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/393898
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_CONF273_water
Cl	-0.869953	1.726008	-2.256713
Cl	-5.463521	1.717633	0.519138
S	2.457284	-1.363601	-1.078402
S	0.914519	-1.299219	1.983611
P	1.049579	-0.562215	0.213072
O	-0.279776	-0.711047	-0.729270
O	1.256261	1.015261	0.116699
C	2.953256	-2.913677	-0.231798
C	4.080728	-2.726222	0.764967
C	5.378742	-2.241834	0.142060
C	-1.473765	-0.128111	-0.390884
C	2.013159	1.778143	1.075300
C	-1.879728	1.026772	-1.051332
C	-2.307698	-0.710264	0.549776
C	3.502973	1.606994	0.905969
C	-3.110953	1.599324	-0.776429
C	-3.539707	-0.146568	0.837263
C	-3.925994	1.007029	0.174316
H	3.255555	-3.572074	-1.047854
H	2.070622	-3.353337	0.229595
H	3.759101	-2.046239	1.555555
H	4.242654	-3.697211	1.241681
H	5.266740	-1.255914	-0.312034
H	6.163488	-2.166747	0.894839
H	5.727624	-2.927901	-0.631978
H	1.717496	2.810537	0.898202
H	1.697116	1.506410	2.084177
H	-2.002657	-1.621617	1.045419
H	4.011735	2.302868	1.573337
H	3.835214	0.600533	1.162713
H	3.819766	1.828424	-0.112962
H	-3.423820	2.493028	-1.298331
H	-4.187013	-0.609672	1.568764

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	1.720907
Cl2	C18	1.728540
S3	C8	1.834520
S3	P5	2.071656
S4	P5	1.922557
P5	O6	1.636259
P5	O7	1.593874
O6	C11	1.371105
O7	C12	1.440069
C8	H20	1.088681
C8	H19	1.091246
C8	C9	1.516533
C9	H21	1.091261
C9	H22	1.093753
C9	C10	1.519041
C10	H25	1.091577
C10	H24	1.090019
C10	H23	1.091231
C11	C14	1.385347
C11	C13	1.390954
C12	H26	1.088401
C12	C15	1.509142
C12	H27	1.091584
C13	C16	1.385389
C14	C17	1.385008
C14	H28	1.081331
C15	H30	1.090534
C15	H29	1.090165
C15	H31	1.089775
C16	C18	1.385287
C16	H32	1.081191
C17	C18	1.385461
C17	H33	1.081001

Solvation input


CPCM Dielectric	-0.01585724Eh
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	-2636.99465022	Eh
Nuclear Repulsion	2119.49811742	Eh
Electronic Energy	-4756.49276764	Eh
One Electron Energy	-7851.40748339	Eh
Two Electron Energy	3094.91471575	Eh
Potential Energy	-5268.01816368	Eh
Kinetic Energy	2631.02351346	Eh
Virial Ratio	2.00226951
Dispersion correction	-0.017874683	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	41.56712	-40.37898	1.18814
y	-12.90983	12.65581	-0.25403
z	10.49679	-10.06834	0.42845
μ [Debye]			3.27466

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2636.99465022	Eh
Final Single Point Energy	-2637.0125249
CPCM Dielectric	-0.01585724	Eh
Nuclear Repulsion	2119.49811742	Eh
Dispersion correction	-0.017874683	Eh

Report data

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