Prothiofos_CONF49_water

Title:	Prothiofos_CONF49_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/393823
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_CONF49_water
Cl	-1.481020	1.305662	2.035353
Cl	-4.702121	-1.849683	-0.877137
S	1.856679	-1.070828	-0.709619
S	2.265835	1.309799	1.704671
P	1.686501	0.901487	-0.079268
O	0.158364	1.383400	-0.415840
O	2.376752	1.709953	-1.272142
C	1.904899	-2.007880	0.860930
C	0.557727	-2.229243	1.517314
C	-0.430617	-2.995847	0.657226
C	-0.950982	0.593062	-0.511123
C	3.721954	2.224891	-1.180958
C	-1.826033	0.484250	0.563728
C	-1.253085	-0.044571	-1.704020
C	4.771552	1.151540	-1.319000
C	-2.987168	-0.265300	0.457028
C	-2.408493	-0.796648	-1.826298
C	-3.261884	-0.904080	-0.740000
H	2.604316	-1.503271	1.526617
H	2.357114	-2.958056	0.569807
H	0.752648	-2.787273	2.437587
H	0.136054	-1.271447	1.829328
H	-0.689006	-2.448455	-0.249481
H	-0.021880	-3.962146	0.355981
H	-1.355443	-3.184269	1.202632
H	3.792449	2.945232	-1.993801
H	3.836713	2.766844	-0.240847
H	-0.585603	0.056682	-2.549281
H	4.766748	0.459374	-0.476979
H	4.648272	0.582730	-2.240161
H	5.751870	1.628074	-1.348573
H	-3.660082	-0.345514	1.299481
H	-2.632859	-1.292912	-2.759916

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	1.720300
Cl2	C18	1.728367
S3	P5	2.077578
S3	C8	1.829485
S4	P5	1.919579
P5	O6	1.637292
P5	O7	1.597815
O6	C11	1.365416
O7	C12	1.443275
C8	H19	1.089474
C8	C9	1.514831
C8	H20	1.091827
C9	H21	1.093752
C9	C10	1.517978
C9	H22	1.092032
C10	H24	1.091581
C10	H25	1.090080
C10	H23	1.090193
C11	C14	1.385946
C11	C13	1.390273
C12	H27	1.091188
C12	C15	1.507579
C12	H26	1.088382
C13	C16	1.386162
C14	C17	1.384030
C14	H28	1.081781
C15	H31	1.090405
C15	H30	1.089624
C15	H29	1.090007
C16	H32	1.081191
C16	C18	1.384336
C17	H33	1.080861
C17	C18	1.385591

Solvation input


CPCM Dielectric	-0.01772792Eh
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	-2636.99359507	Eh
Nuclear Repulsion	2187.97495776	Eh
Electronic Energy	-4824.96855282	Eh
One Electron Energy	-7988.08870628	Eh
Two Electron Energy	3163.12015346	Eh
Potential Energy	-5268.01381588	Eh
Kinetic Energy	2631.02022082	Eh
Virial Ratio	2.00227036
Dispersion correction	-0.020981287	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	25.20444	-24.42914	0.77530
y	-10.55593	9.36057	-1.19536
z	-4.07590	2.99783	-1.07807
μ [Debye]			4.54137

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2636.99359507	Eh
Final Single Point Energy	-2637.01457635
CPCM Dielectric	-0.01772792	Eh
Nuclear Repulsion	2187.97495776	Eh
Dispersion correction	-0.020981287	Eh

Report data

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