Prothiofos_CONF51_water

Title:	Prothiofos_CONF51_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/393817
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_CONF51_water
Cl	-1.604688	0.123832	2.575693
Cl	-4.831262	-0.785887	-1.614342
S	1.770345	-1.159708	-0.894018
S	3.036945	0.825142	1.572254
P	1.809588	0.656234	0.107592
O	0.293481	1.000280	0.593959
O	1.935414	1.687713	-1.104345
C	2.120047	-2.335502	0.464679
C	0.978846	-2.515886	1.447298
C	-0.299032	-3.052585	0.826837
C	-0.874800	0.586321	0.021156
C	3.191938	1.911754	-1.786178
C	-1.881422	0.149060	0.877009
C	-1.109591	0.610178	-1.345301
C	3.849605	3.173675	-1.291183
C	-3.104909	-0.269152	0.382459
C	-2.325362	0.183871	-1.854192
C	-3.311040	-0.254305	-0.986582
H	3.033766	-2.008212	0.959968
H	2.343053	-3.269338	-0.054886
H	1.334395	-3.211699	2.212008
H	0.787340	-1.575639	1.968302
H	-0.135826	-4.035184	0.380910
H	-1.081116	-3.155193	1.579051
H	-0.682083	-2.395180	0.045017
H	3.850938	1.048800	-1.665957
H	2.937276	1.986401	-2.842005
H	-0.356230	0.969962	-2.031924
H	4.740402	3.367253	-1.889014
H	3.187494	4.033714	-1.392034
H	4.155079	3.086216	-0.249309
H	-3.877908	-0.606200	1.058990
H	-2.492506	0.201185	-2.921858

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	1.721263
Cl2	C18	1.728507
S3	C8	1.830530
S3	P5	2.074225
S4	P5	1.918377
P5	O7	1.596425
P5	O6	1.628957
O6	C11	1.365410
O7	C12	1.447046
C8	H19	1.089639
C8	H20	1.091663
C8	C9	1.516713
C9	H22	1.091872
C9	H21	1.093322
C9	C10	1.518549
C10	H24	1.089959
C10	H25	1.090941
C10	H23	1.091324
C11	C14	1.386687
C11	C13	1.391750
C12	H26	1.092439
C12	H27	1.088667
C12	C15	1.506649
C13	C16	1.384342
C14	C17	1.385210
C14	H28	1.080948
C15	H30	1.090059
C15	H31	1.089250
C15	H29	1.090135
C16	H32	1.081121
C16	C18	1.384552
C17	H33	1.080809
C17	C18	1.384307

Solvation input


CPCM Dielectric	-0.01837142Eh
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	-2636.99689962	Eh
Nuclear Repulsion	2168.55861928	Eh
Electronic Energy	-4805.55551890	Eh
One Electron Energy	-7948.95157864	Eh
Two Electron Energy	3143.39605974	Eh
Potential Energy	-5268.01111361	Eh
Kinetic Energy	2631.01421399	Eh
Virial Ratio	2.00227391
Dispersion correction	-0.020270036	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	23.49190	-23.06050	0.43140
y	-4.92067	4.12229	-0.79838
z	-6.17372	4.39291	-1.78081
μ [Debye]			5.08029

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2636.99689962	Eh
Final Single Point Energy	-2637.01716966
CPCM Dielectric	-0.01837142	Eh
Nuclear Repulsion	2168.55861928	Eh
Dispersion correction	-0.020270036	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License