Prothiofos_CONF210_water

Title:	Prothiofos_CONF210_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/393916
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_CONF210_water
Cl	-1.058853	2.950537	-0.821071
Cl	-5.620620	0.369395	0.352414
S	1.610765	-2.121533	-0.910984
S	0.979304	-0.310623	1.942744
P	1.314417	-0.309728	0.051695
O	0.103566	0.306657	-0.861746
O	2.511267	0.588758	-0.490086
C	2.315815	-3.195804	0.395256
C	3.828114	-3.298267	0.370569
C	4.556155	-1.998521	0.662652
C	-1.217323	0.278399	-0.526292
C	2.728172	1.933410	0.013554
C	-1.905618	1.486507	-0.503702
C	-1.894077	-0.899254	-0.252801
C	3.940436	1.960113	0.905274
C	-3.265051	1.522044	-0.241455
C	-3.250633	-0.877477	0.025081
C	-3.923591	0.333280	0.024118
H	1.859571	-4.167844	0.208165
H	1.943150	-2.843924	1.358581
H	4.095174	-4.045775	1.122816
H	4.152407	-3.704643	-0.589760
H	4.205700	-1.542599	1.590159
H	5.627122	-2.174700	0.764578
H	4.425610	-1.273616	-0.140253
H	2.864649	2.558103	-0.867902
H	1.844306	2.294307	0.542490
H	-1.372577	-1.847066	-0.274430
H	4.121617	2.985618	1.228558
H	3.795670	1.348787	1.795802
H	4.831093	1.613230	0.381383
H	-3.794435	2.464670	-0.237884
H	-3.768768	-1.802854	0.233568

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	1.720790
Cl2	C18	1.728870
S3	P5	2.072971
S3	C8	1.832325
S4	P5	1.920512
P5	O6	1.637213
P5	O7	1.591620
O6	C11	1.363112
O7	C12	1.452167
C8	H19	1.089965
C8	C9	1.515967
C8	H20	1.091189
C9	H22	1.092034
C9	C10	1.518122
C9	H21	1.093602
C10	H25	1.089581
C10	H24	1.090137
C10	H23	1.091308
C11	C14	1.385518
C11	C13	1.390606
C12	H26	1.088959
C12	C15	1.505145
C12	H27	1.091439
C13	C16	1.384953
C14	C17	1.384896
C14	H28	1.082025
C15	H31	1.089981
C15	H29	1.090413
C15	H30	1.089824
C16	H32	1.081112
C16	C18	1.384689
C17	H33	1.080858
C17	C18	1.385210

Solvation input


CPCM Dielectric	-0.01604234Eh
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	-2636.99630131	Eh
Nuclear Repulsion	2119.73710230	Eh
Electronic Energy	-4756.73340361	Eh
One Electron Energy	-7851.75232452	Eh
Two Electron Energy	3095.01892091	Eh
Potential Energy	-5268.02236967	Eh
Kinetic Energy	2631.02606836	Eh
Virial Ratio	2.00226917
Dispersion correction	-0.018677165	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	40.82993	-39.74902	1.08091
y	-13.64180	12.87518	-0.76662
z	6.78190	-6.88221	-0.10031
μ [Debye]			3.37795

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2636.99630131	Eh
Final Single Point Energy	-2637.01497848
CPCM Dielectric	-0.01604234	Eh
Nuclear Repulsion	2119.7371023	Eh
Dispersion correction	-0.018677165	Eh

Report data

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