Prothiofos_CONF347_water

Title:	Prothiofos_CONF347_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/393870
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_CONF347_water
Cl	-0.751929	1.171689	-2.528444
Cl	-5.102831	-0.805917	-0.076483
S	1.897998	-1.734858	1.117623
S	1.587131	1.131734	2.730379
P	1.768194	0.318717	1.000431
O	0.560818	0.672658	-0.046537
O	2.992132	0.752596	0.087463
C	2.460647	-2.275685	-0.546304
C	1.461401	-2.125686	-1.677807
C	0.153770	-2.868603	-1.464384
C	-0.744512	0.311023	0.026653
C	3.580287	2.076414	0.134775
C	-1.501016	0.501495	-1.128519
C	-1.354582	-0.226607	1.150807
C	2.730610	3.112121	-0.558156
C	-2.841508	0.163804	-1.168166
C	-2.695736	-0.574487	1.120630
C	-3.428204	-0.377794	-0.036100
H	2.693782	-3.329295	-0.378376
H	3.400476	-1.772961	-0.766521
H	1.276375	-1.070966	-1.883261
H	1.959567	-2.517284	-2.568927
H	-0.505669	-2.737416	-2.322205
H	0.326388	-3.939168	-1.339038
H	-0.381373	-2.513618	-0.582689
H	3.765354	2.348464	1.175324
H	4.541588	1.961258	-0.360773
H	-0.802779	-0.371510	2.069022
H	1.799106	3.305939	-0.026636
H	3.289132	4.047638	-0.592408
H	2.498362	2.823939	-1.583212
H	-3.412997	0.319768	-2.072525
H	-3.156328	-0.992651	2.004563

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	1.723392
Cl2	C18	1.728958
S3	P5	2.061008
S3	C8	1.837858
S4	P5	1.920026
P5	O7	1.587383
P5	O6	1.636818
O6	C11	1.356474
O7	C12	1.449365
C8	H19	1.092083
C8	H20	1.088350
C8	C9	1.517001
C9	H21	1.090358
C9	H22	1.093441
C9	C10	1.519004
C10	H24	1.091613
C10	H25	1.090770
C10	H23	1.089920
C11	C13	1.393915
C11	C14	1.387427
C12	H27	1.087625
C12	H26	1.091331
C12	C15	1.508242
C13	C16	1.382941
C14	H28	1.081019
C14	C17	1.385866
C15	H30	1.090097
C15	H31	1.089829
C15	H29	1.089853
C16	H32	1.081106
C16	C18	1.385321
C17	H33	1.080899
C17	C18	1.383193

Solvation input


CPCM Dielectric	-0.01701840Eh
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	-2636.99693959	Eh
Nuclear Repulsion	2171.63607180	Eh
Electronic Energy	-4808.63301140	Eh
One Electron Energy	-7955.01458675	Eh
Two Electron Energy	3146.38157535	Eh
Potential Energy	-5268.00767993	Eh
Kinetic Energy	2631.01074033	Eh
Virial Ratio	2.00227525
Dispersion correction	-0.020544218	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	22.23879	-21.15978	1.07901
y	-4.73089	4.18045	-0.55044
z	-6.27314	4.80736	-1.46578
μ [Debye]			4.83327

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2636.99693959	Eh
Final Single Point Energy	-2637.01748381
CPCM Dielectric	-0.0170184	Eh
Nuclear Repulsion	2171.6360718	Eh
Dispersion correction	-0.020544218	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License