Prothiofos_CONF45_water

Title:	Prothiofos_CONF45_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/393835
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_CONF45_water
Cl	-1.048672	2.882224	-1.287937
Cl	-5.566302	0.123605	-0.402108
S	1.369582	-1.803822	-0.637013
S	1.175978	-0.684227	2.585598
P	1.385698	-0.241269	0.732119
O	0.244186	0.718330	0.065996
O	2.677075	0.650411	0.487322
C	2.242370	-3.101497	0.314764
C	3.723839	-2.853221	0.525186
C	4.521360	-2.745767	-0.761740
C	-1.098926	0.508806	-0.004077
C	3.096718	1.150849	-0.808013
C	-1.844528	1.499154	-0.640327
C	-1.753016	-0.601476	0.509730
C	2.962139	2.650217	-0.848004
C	-3.218314	1.389178	-0.765911
C	-3.128255	-0.722869	0.387026
C	-3.850378	0.271584	-0.247684
H	2.081265	-4.002092	-0.280533
H	1.713426	-3.232773	1.258002
H	3.874033	-1.963517	1.140955
H	4.095033	-3.693246	1.118972
H	4.230573	-1.872444	-1.347293
H	5.586627	-2.656314	-0.549175
H	4.380809	-3.628305	-1.387992
H	4.135762	0.844637	-0.920476
H	2.524785	0.679819	-1.609485
H	-1.212075	-1.388772	1.014854
H	3.539242	3.124804	-0.054655
H	3.346692	3.013634	-1.801406
H	1.923372	2.966806	-0.763356
H	-3.779615	2.168618	-1.262045
H	-3.620048	-1.596018	0.791585

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	1.722112
Cl2	C18	1.729202
S3	P5	2.077584
S3	C8	1.830737
S4	P5	1.917180
P5	O6	1.633279
P5	O7	1.588293
O6	C11	1.361161
O7	C12	1.450666
C8	C9	1.516796
C8	H19	1.091515
C8	H20	1.089364
C9	H21	1.092384
C9	H22	1.093622
C9	C10	1.517816
C10	H23	1.090927
C10	H24	1.089945
C10	H25	1.091247
C11	C13	1.393386
C11	C14	1.387284
C12	C15	1.505927
C12	H27	1.091482
C12	H26	1.089048
C13	C16	1.383891
C14	C17	1.386028
C14	H28	1.080557
C15	H31	1.089234
C15	H29	1.089809
C15	H30	1.090380
C16	H32	1.081080
C16	C18	1.384587
C17	H33	1.080702
C17	C18	1.383205

Solvation input


CPCM Dielectric	-0.01802930Eh
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	-2636.99634125	Eh
Nuclear Repulsion	2116.78057824	Eh
Electronic Energy	-4753.77691949	Eh
One Electron Energy	-7845.22422934	Eh
Two Electron Energy	3091.44730985	Eh
Potential Energy	-5268.00335600	Eh
Kinetic Energy	2631.00701475	Eh
Virial Ratio	2.00227644
Dispersion correction	-0.018210402	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	38.71363	-37.49476	1.21888
y	-14.24323	13.21662	-1.02662
z	-2.83784	1.36013	-1.47771
μ [Debye]			5.52408

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2636.99634125	Eh
Final Single Point Energy	-2637.01455165
CPCM Dielectric	-0.0180293	Eh
Nuclear Repulsion	2116.78057824	Eh
Dispersion correction	-0.018210402	Eh

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