Prothiofos_CONF138_water

Title:	Prothiofos_CONF138_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/393954
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_CONF138_water
Cl	-1.743390	-2.185704	-0.217105
Cl	-5.407817	1.699272	0.359602
S	2.629724	-1.132937	-0.957372
S	0.901322	0.176392	1.715677
P	1.287785	0.222367	-0.165053
O	-0.013432	-0.027762	-1.126599
O	1.814989	1.604187	-0.771506
C	2.368101	-2.601993	0.113729
C	3.309054	-2.641257	1.302685
C	4.775991	-2.736290	0.922008
C	-1.257763	0.406830	-0.755409
C	2.652895	2.510747	-0.018475
C	-2.188265	-0.526028	-0.314474
C	-1.612139	1.742310	-0.843876
C	4.068167	2.012896	0.135900
C	-3.472331	-0.136125	0.027097
C	-2.891482	2.148611	-0.503432
C	-3.807756	1.204651	-0.068094
H	2.531268	-3.453706	-0.547986
H	1.323597	-2.629943	0.421326
H	3.133687	-1.767686	1.932775
H	3.027813	-3.513867	1.898820
H	4.970170	-3.612454	0.301179
H	5.108175	-1.855608	0.369775
H	5.401772	-2.815610	1.811037
H	2.627301	3.438672	-0.586192
H	2.192348	2.696918	0.953140
H	-0.891712	2.469616	-1.193831
H	4.129321	1.123184	0.762799
H	4.526305	1.792613	-0.827873
H	4.658318	2.794478	0.615185
H	-4.192708	-0.867937	0.365284
H	-3.162636	3.192180	-0.579218

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	1.721023
Cl2	C18	1.728516
S3	C8	1.836799
S3	P5	2.065289
S4	P5	1.920576
P5	O6	1.637162
P5	O7	1.598485
O6	C11	1.369311
O7	C12	1.446027
C8	H19	1.090828
C8	C9	1.516757
C8	H20	1.089213
C9	H21	1.091281
C9	C10	1.518503
C9	H22	1.093582
C10	H25	1.090076
C10	H23	1.091237
C10	H24	1.091287
C11	C14	1.384527
C11	C13	1.389418
C12	H27	1.091237
C12	C15	1.508205
C12	H26	1.088119
C13	C16	1.384746
C14	H28	1.081877
C14	C17	1.384811
C15	H29	1.090105
C15	H31	1.090350
C15	H30	1.089621
C16	H32	1.081139
C16	C18	1.385371
C17	H33	1.080881
C17	C18	1.385690

Solvation input


CPCM Dielectric	-0.01711060Eh
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	-2636.99633250	Eh
Nuclear Repulsion	2128.30969908	Eh
Electronic Energy	-4765.30603158	Eh
One Electron Energy	-7869.10220310	Eh
Two Electron Energy	3103.79617151	Eh
Potential Energy	-5268.02155206	Eh
Kinetic Energy	2631.02521956	Eh
Virial Ratio	2.00226950
Dispersion correction	-0.018172417	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	41.94953	-40.70130	1.24822
y	-2.25092	2.73573	0.48480
z	5.26247	-5.48463	-0.22216
μ [Debye]			3.45015

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2636.9963325	Eh
Final Single Point Energy	-2637.01450492
CPCM Dielectric	-0.0171106	Eh
Nuclear Repulsion	2128.30969908	Eh
Dispersion correction	-0.018172417	Eh

Report data

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