Prothiofos_CONF531_water

Title:	Prothiofos_CONF531_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/393814
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_CONF531_water
Cl	-1.536617	-1.375060	1.723593
Cl	-5.030704	0.593367	-1.844869
S	1.181621	-1.124221	-0.734581
S	2.771054	0.408927	1.891527
P	1.495404	0.536567	0.466981
O	0.042546	0.987268	1.057805
O	1.712322	1.684047	-0.624125
C	1.621178	-2.508828	0.382680
C	3.055644	-2.963954	0.194526
C	3.401568	-4.086966	1.161002
C	-1.120838	0.895937	0.336882
C	2.961914	1.802111	-1.343154
C	-1.977381	-0.173085	0.575059
C	-1.477835	1.871787	-0.578062
C	3.056249	3.197088	-1.899632
C	-3.187220	-0.270927	-0.090737
C	-2.683847	1.786146	-1.254326
C	-3.523674	0.712575	-1.006530
H	0.915744	-3.302881	0.135688
H	1.425294	-2.209817	1.411538
H	3.200525	-3.298963	-0.834934
H	3.727009	-2.117846	0.351767
H	3.297522	-3.762050	2.197483
H	2.754507	-4.953827	1.018014
H	4.430821	-4.417253	1.020085
H	3.792332	1.596319	-0.664385
H	2.978439	1.055640	-2.139133
H	-0.823277	2.714165	-0.753304
H	3.055409	3.944243	-1.106481
H	3.992035	3.294092	-2.449946
H	2.239814	3.412901	-2.588325
H	-3.850634	-1.102292	0.102420
H	-2.956734	2.553475	-1.964876

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	1.719926
Cl2	C18	1.728630
S3	C8	1.832654
S3	P5	2.073747
S4	P5	1.916483
P5	O6	1.631870
P5	O7	1.598210
O6	C11	1.371690
O7	C12	1.446521
C8	C9	1.516652
C8	H19	1.090487
C8	H20	1.089186
C9	H21	1.092250
C9	H22	1.091492
C9	C10	1.521478
C10	H25	1.090096
C10	H23	1.091187
C10	H24	1.091138
C11	C14	1.384504
C11	C13	1.390396
C12	H27	1.091364
C12	H26	1.092095
C12	C15	1.504835
C13	C16	1.384402
C14	H28	1.081090
C14	C17	1.385328
C15	H30	1.089932
C15	H31	1.089697
C15	H29	1.089647
C16	H32	1.081016
C16	C18	1.385335
C17	H33	1.080806
C17	C18	1.385376

Solvation input


CPCM Dielectric	-0.01777221Eh
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	-2636.99790515	Eh
Nuclear Repulsion	2131.13086318	Eh
Electronic Energy	-4768.12876833	Eh
One Electron Energy	-7874.29182216	Eh
Two Electron Energy	3106.16305383	Eh
Potential Energy	-5268.01346316	Eh
Kinetic Energy	2631.01555801	Eh
Virial Ratio	2.00227378
Dispersion correction	-0.017610542	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	33.88133	-33.53915	0.34218
y	-5.71441	5.49575	-0.21866
z	-6.32764	4.57920	-1.74843
μ [Debye]			4.56245

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2636.99790515	Eh
Final Single Point Energy	-2637.01551569
CPCM Dielectric	-0.01777221	Eh
Nuclear Repulsion	2131.13086318	Eh
Dispersion correction	-0.017610542	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License