Prothiofos_CONF542_water

Title:	Prothiofos_CONF542_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/393811
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_CONF542_water
Cl	-1.597175	-0.952962	2.073382
Cl	-5.018305	0.274672	-1.878961
S	1.158650	-1.291845	-0.340008
S	2.763553	0.760085	1.884254
P	1.487917	0.592652	0.463331
O	0.040414	1.178700	0.937237
O	1.718203	1.468517	-0.853526
C	1.633243	-2.387462	1.055445
C	3.071038	-2.859186	0.956963
C	3.330356	-3.776537	-0.224865
C	-1.118259	0.956538	0.236274
C	2.970285	1.414428	-1.575862
C	-2.000561	-0.018971	0.686589
C	-1.446181	1.719009	-0.872038
C	3.078342	2.649284	-2.429659
C	-3.205568	-0.235582	0.040019
C	-2.647111	1.512494	-1.530741
C	-3.513898	0.535713	-1.068802
H	0.934381	-3.223453	1.004782
H	1.443756	-1.861653	1.989322
H	3.734356	-1.992742	0.924677
H	3.300520	-3.387575	1.886712
H	3.099551	-3.290240	-1.174565
H	4.377106	-4.079003	-0.261460
H	2.725885	-4.682930	-0.159763
H	3.797308	1.360915	-0.864584
H	2.983644	0.508367	-2.184058
H	-0.773799	2.492652	-1.215652
H	2.266751	2.710987	-3.154348
H	3.080220	3.555032	-1.823923
H	4.017103	2.613568	-2.982386
H	-3.886155	-0.995790	0.397162
H	-2.897244	2.114517	-2.392780

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	1.719958
Cl2	C18	1.728508
S3	C8	1.836547
S3	P5	2.074873
S4	P5	1.916847
P5	O6	1.631963
P5	O7	1.598213
O6	C11	1.372308
O7	C12	1.446515
C8	C9	1.516403
C8	H19	1.090805
C8	H20	1.088350
C9	H22	1.093750
C9	H21	1.091677
C9	C10	1.518386
C10	H25	1.091408
C10	H24	1.090188
C10	H23	1.091644
C11	C14	1.384648
C11	C13	1.390273
C12	H26	1.092130
C12	C15	1.505163
C12	H27	1.091342
C13	C16	1.384563
C14	C17	1.385197
C14	H28	1.081060
C15	H30	1.089633
C15	H31	1.089979
C15	H29	1.089799
C16	C18	1.385441
C16	H32	1.081049
C17	C18	1.385211
C17	H33	1.080791

Solvation input


CPCM Dielectric	-0.01777546Eh
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	-2636.99758480	Eh
Nuclear Repulsion	2137.15745674	Eh
Electronic Energy	-4774.15504154	Eh
One Electron Energy	-7886.34427733	Eh
Two Electron Energy	3112.18923578	Eh
Potential Energy	-5268.01249094	Eh
Kinetic Energy	2631.01490614	Eh
Virial Ratio	2.00227391
Dispersion correction	-0.017692359	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	34.05305	-33.66570	0.38735
y	-7.38443	6.79390	-0.59053
z	-10.26888	8.63000	-1.63888
μ [Debye]			4.53602

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2636.9975848	Eh
Final Single Point Energy	-2637.01527716
CPCM Dielectric	-0.01777546	Eh
Nuclear Repulsion	2137.15745674	Eh
Dispersion correction	-0.017692359	Eh

Report data

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