Prothiofos_CONF696_water

Title:	Prothiofos_CONF696_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/393777
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_CONF696_water
Cl	-0.918387	2.627391	-1.236303
Cl	-5.539814	0.334497	0.251362
S	1.656729	-2.162268	0.745798
S	0.771481	0.731532	2.088899
P	1.314358	-0.149376	0.473511
O	0.220900	-0.019093	-0.749300
O	2.615536	0.353791	-0.287714
C	2.174041	-2.742407	-0.922323
C	3.675269	-2.716902	-1.142986
C	4.446774	-3.626226	-0.202451
C	-1.120666	0.043820	-0.494390
C	2.868786	1.769832	-0.488022
C	-1.789473	1.246322	-0.690529
C	-1.827615	-1.068317	-0.067059
C	3.918563	2.247865	0.480404
C	-3.153476	1.342330	-0.468721
C	-3.190095	-0.987627	0.164930
C	-3.839440	0.219607	-0.035421
H	1.638731	-2.167717	-1.677380
H	1.792924	-3.763464	-0.973923
H	3.843499	-3.033377	-2.176048
H	4.047805	-1.694947	-1.071500
H	4.117324	-4.662595	-0.294998
H	5.513523	-3.597043	-0.424733
H	4.324153	-3.329036	0.840287
H	3.200775	1.864203	-1.520376
H	1.946776	2.343250	-0.381565
H	-1.313464	-2.009122	0.079612
H	4.839014	1.671783	0.386531
H	4.152525	3.290879	0.266521
H	3.568210	2.184703	1.510186
H	-3.666482	2.281447	-0.623994
H	-3.732287	-1.860554	0.500071

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	1.721631
Cl2	C18	1.728212
S3	P5	2.059877
S3	C8	1.840326
S4	P5	1.918383
P5	O6	1.645567
P5	O7	1.589247
O6	C11	1.367017
O7	C12	1.452388
C8	H20	1.091087
C8	C9	1.517573
C8	H19	1.089466
C9	H21	1.093469
C9	H22	1.090085
C9	C10	1.518781
C10	H24	1.090052
C10	H25	1.091174
C10	H23	1.091404
C11	C13	1.389886
C11	C14	1.385365
C12	H26	1.088521
C12	H27	1.090983
C12	C15	1.506120
C13	C16	1.385251
C14	C17	1.384443
C14	H28	1.082117
C15	H30	1.090120
C15	H29	1.089914
C15	H31	1.089581
C16	C18	1.385208
C16	H32	1.081307
C17	H33	1.080876
C17	C18	1.385353

Solvation input


CPCM Dielectric	-0.01868388Eh
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	-2636.99773353	Eh
Nuclear Repulsion	2120.78400349	Eh
Electronic Energy	-4757.78173702	Eh
One Electron Energy	-7853.72554577	Eh
Two Electron Energy	3095.94380874	Eh
Potential Energy	-5268.00896152	Eh
Kinetic Energy	2631.01122799	Eh
Virial Ratio	2.00227536
Dispersion correction	-0.018060262	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	39.75610	-38.65343	1.10267
y	-15.38362	14.41277	-0.97085
z	-4.47628	2.63357	-1.84272
μ [Debye]			5.99025

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2636.99773353	Eh
Final Single Point Energy	-2637.01579379
CPCM Dielectric	-0.01868388	Eh
Nuclear Repulsion	2120.78400349	Eh
Dispersion correction	-0.018060262	Eh

Report data

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