Prothiofos_CONF578_water

Title:	Prothiofos_CONF578_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/393803
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_CONF578_water
Cl	-0.673290	1.885035	-2.198770
Cl	-5.192793	1.595613	0.684812
S	2.778461	-1.396892	-0.954505
S	1.161676	-0.816440	2.036168
P	1.409144	-0.356771	0.184515
O	0.067275	-0.551865	-0.742459
O	1.885812	1.129391	-0.132754
C	2.280406	-3.131218	-0.598600
C	3.043432	-3.751043	0.555654
C	4.534923	-3.879799	0.300979
C	-1.152047	-0.046181	-0.376813
C	2.025427	2.163647	0.868072
C	-1.625292	1.106271	-0.994512
C	-1.941823	-0.698085	0.556132
C	0.720390	2.865403	1.140828
C	-2.871618	1.618547	-0.672267
C	-3.189789	-0.198520	0.887846
C	-3.637576	0.960945	0.275941
H	2.474425	-3.664026	-1.530588
H	1.203263	-3.161212	-0.436916
H	2.858042	-3.177526	1.465214
H	2.613128	-4.742340	0.722869
H	4.735254	-4.485198	-0.584633
H	5.005803	-2.906700	0.152086
H	5.032975	-4.354870	1.146197
H	2.440072	1.733861	1.780750
H	2.762005	2.850257	0.454946
H	-1.585293	-1.608902	1.016269
H	0.316329	3.329924	0.242393
H	-0.026556	2.186264	1.553448
H	0.893424	3.653476	1.874613
H	-3.233299	2.514573	-1.157268
H	-3.800536	-0.714070	1.615572

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	1.721342
Cl2	C18	1.728780
S3	C8	1.839188
S3	P5	2.062583
S4	P5	1.923839
P5	O7	1.592655
P5	O6	1.642545
O6	C11	1.369730
O7	C12	1.445970
C8	C9	1.516144
C8	H20	1.089623
C8	H19	1.090931
C9	H21	1.091142
C9	H22	1.093523
C9	C10	1.518546
C10	H23	1.091306
C10	H25	1.090019
C10	H24	1.091246
C11	C14	1.385320
C11	C13	1.390560
C12	H26	1.090701
C12	H27	1.088418
C12	C15	1.506645
C13	C16	1.385495
C14	C17	1.384564
C14	H28	1.080938
C15	H29	1.089142
C15	H31	1.090615
C15	H30	1.090602
C16	H32	1.081158
C16	C18	1.385002
C17	H33	1.080920
C17	C18	1.385388

Solvation input


CPCM Dielectric	-0.01656920Eh
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	-2636.99481646	Eh
Nuclear Repulsion	2137.31897166	Eh
Electronic Energy	-4774.31378811	Eh
One Electron Energy	-7886.77970880	Eh
Two Electron Energy	3112.46592069	Eh
Potential Energy	-5268.01482782	Eh
Kinetic Energy	2631.02001136	Eh
Virial Ratio	2.00227091
Dispersion correction	-0.018745775	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	27.07978	-26.91585	0.16393
y	-16.11391	15.67888	-0.43503
z	9.48926	-9.34831	0.14095
μ [Debye]			1.23478

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2636.99481646	Eh
Final Single Point Energy	-2637.01356223
CPCM Dielectric	-0.0165692	Eh
Nuclear Repulsion	2137.31897166	Eh
Dispersion correction	-0.018745775	Eh

Report data

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