Prothiofos_CONF284_water

Title:	Prothiofos_CONF284_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/393895
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_CONF284_water
Cl	-0.931345	2.839310	0.075832
Cl	-5.548276	0.102607	0.273467
S	1.620798	-2.074155	-0.912937
S	0.832629	-0.117520	1.789422
P	1.287851	-0.206160	-0.074870
O	0.140372	0.381969	-1.092687
O	2.542170	0.633054	-0.578918
C	2.167176	-3.090837	0.509976
C	3.671803	-3.196597	0.668733
C	4.379309	-1.882839	0.950607
C	-1.188089	0.296256	-0.772847
C	2.775017	2.004547	-0.176985
C	-1.823640	1.396173	-0.208571
C	-1.908695	-0.859106	-1.022593
C	4.262417	2.224791	-0.107702
C	-3.169972	1.346010	0.111643
C	-3.256143	-0.924858	-0.708579
C	-3.870819	0.177022	-0.136978
H	1.730997	-4.071028	0.315987
H	1.687686	-2.694425	1.406133
H	3.839413	-3.889177	1.498511
H	4.102076	-3.671418	-0.215435
H	3.923466	-1.352332	1.788196
H	5.425597	-2.059532	1.200871
H	4.363630	-1.222771	0.083863
H	2.306749	2.655366	-0.916010
H	2.308849	2.192845	0.791919
H	-1.418228	-1.713732	-1.469237
H	4.742322	2.036205	-1.067997
H	4.456334	3.262395	0.163827
H	4.723846	1.587680	0.646974
H	-3.657326	2.204136	0.552986
H	-3.811555	-1.831274	-0.904161

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	1.720384
Cl2	C18	1.728544
S3	P5	2.074275
S3	C8	1.832172
S4	P5	1.921111
P5	O6	1.642728
P5	O7	1.591119
O6	C11	1.369107
O7	C12	1.448020
C8	H19	1.090256
C8	C9	1.516671
C8	H20	1.090940
C9	C10	1.518545
C9	H22	1.091945
C9	H21	1.093751
C10	H23	1.091231
C10	H24	1.090216
C10	H25	1.089578
C11	C13	1.390018
C11	C14	1.384380
C12	C15	1.505213
C12	H26	1.090412
C12	H27	1.091579
C13	C16	1.384797
C14	C17	1.385115
C14	H28	1.081866
C15	H30	1.089933
C15	H31	1.090121
C15	H29	1.089972
C16	C18	1.385472
C16	H32	1.081054
C17	H33	1.080891
C17	C18	1.385169

Solvation input


CPCM Dielectric	-0.01603880Eh
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	-2636.99683560	Eh
Nuclear Repulsion	2135.25599349	Eh
Electronic Energy	-4772.25282909	Eh
One Electron Energy	-7883.03272080	Eh
Two Electron Energy	3110.77989172	Eh
Potential Energy	-5268.02324756	Eh
Kinetic Energy	2631.02641196	Eh
Virial Ratio	2.00226924
Dispersion correction	-0.018558361	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	40.35802	-39.36441	0.99361
y	-11.87840	11.19116	-0.68724
z	3.04532	-3.41711	-0.37179
μ [Debye]			3.21293

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2636.9968356	Eh
Final Single Point Energy	-2637.01539396
CPCM Dielectric	-0.0160388	Eh
Nuclear Repulsion	2135.25599349	Eh
Dispersion correction	-0.018558361	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License