Prothiofos_CONF285_water

Title:	Prothiofos_CONF285_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/393894
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_CONF285_water
Cl	-0.966087	2.775113	0.164261
Cl	-5.038209	-0.719350	0.328075
S	2.565053	-1.601548	-0.660702
S	1.374567	0.399830	1.830317
P	1.788926	0.220350	-0.036734
O	0.515911	0.531991	-1.030739
O	2.870840	1.165461	-0.718766
C	2.309843	-2.678821	0.795570
C	0.918031	-3.269059	0.906496
C	0.554957	-4.204925	-0.233413
C	-0.769021	0.223828	-0.690057
C	2.696709	2.585874	-0.948744
C	-1.585843	1.194868	-0.121010
C	-1.282825	-1.034499	-0.955002
C	2.955132	3.406140	0.290019
C	-2.905211	0.911534	0.190560
C	-2.598214	-1.335311	-0.643494
C	-3.394300	-0.358933	-0.067357
H	2.583644	-2.110459	1.684270
H	3.059962	-3.461652	0.666642
H	0.882113	-3.815953	1.852417
H	0.185716	-2.463358	0.994885
H	-0.454494	-4.596471	-0.108563
H	0.592579	-3.703960	-1.202555
H	1.238106	-5.055592	-0.276658
H	3.420240	2.822609	-1.725818
H	1.704046	2.781153	-1.354104
H	-0.654132	-1.780366	-1.423426
H	2.940363	4.460440	0.013851
H	2.196675	3.250446	1.054887
H	3.933935	3.187888	0.717119
H	-3.536721	1.672229	0.628346
H	-2.990778	-2.320950	-0.851626

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	1.721235
Cl2	C18	1.728787
S3	C8	1.829311
S3	P5	2.076300
S4	P5	1.920882
P5	O7	1.590264
P5	O6	1.644911
O6	C11	1.364580
O7	C12	1.449408
C8	H19	1.089858
C8	C9	1.515858
C8	H20	1.091845
C9	H21	1.093229
C9	H22	1.092361
C9	C10	1.518901
C10	H23	1.089902
C10	H24	1.091612
C10	H25	1.091878
C11	C13	1.390659
C11	C14	1.384766
C12	H26	1.087835
C12	H27	1.089876
C12	C15	1.508029
C13	C16	1.384950
C14	C17	1.384837
C14	H28	1.082125
C15	H29	1.089970
C15	H31	1.090002
C15	H30	1.088357
C16	C18	1.385574
C16	H32	1.081258
C17	H33	1.081161
C17	C18	1.385280

Solvation input


CPCM Dielectric	-0.01693483Eh
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	-2636.99494208	Eh
Nuclear Repulsion	2168.36088540	Eh
Electronic Energy	-4805.35582748	Eh
One Electron Energy	-7948.82240569	Eh
Two Electron Energy	3143.46657821	Eh
Potential Energy	-5268.01257678	Eh
Kinetic Energy	2631.01763470	Eh
Virial Ratio	2.00227186
Dispersion correction	-0.019817440	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	20.53375	-20.32078	0.21297
y	-13.41326	12.73597	-0.67728
z	-0.32522	-0.40968	-0.73490
μ [Debye]			2.59730

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2636.99494208	Eh
Final Single Point Energy	-2637.01475952
CPCM Dielectric	-0.01693483	Eh
Nuclear Repulsion	2168.3608854	Eh
Dispersion correction	-0.019817440	Eh

Report data

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