Prothiofos_CONF669_water

Title:	Prothiofos_CONF669_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/393783
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_CONF669_water
Cl	-0.727019	2.703699	-0.815890
Cl	-5.435963	0.210847	-0.161310
S	1.622084	-2.039887	1.288244
S	0.663271	0.927708	2.369407
P	1.356334	-0.042529	0.868701
O	0.407381	0.026031	-0.474885
O	2.749180	0.396285	0.234075
C	2.209979	-2.730300	-0.311275
C	3.720585	-2.826426	-0.401495
C	4.140481	-3.445228	-1.726604
C	-0.954674	0.054458	-0.373579
C	3.003005	1.752706	-0.213029
C	-1.623051	1.263445	-0.528696
C	-1.678593	-1.105539	-0.153587
C	2.944565	1.847748	-1.716011
C	-3.005766	1.317984	-0.473500
C	-3.061135	-1.065760	-0.086504
C	-3.710421	0.147756	-0.243817
H	1.788827	-2.145494	-1.128888
H	1.751243	-3.718503	-0.361949
H	4.163903	-1.835396	-0.299132
H	4.098748	-3.428660	0.426955
H	5.225626	-3.526000	-1.790558
H	3.726618	-4.447439	-1.849107
H	3.803507	-2.841210	-2.570511
H	2.302322	2.443320	0.260811
H	3.999433	1.992503	0.154509
H	-1.162034	-2.050165	-0.043121
H	1.941633	1.673435	-2.102780
H	3.245828	2.853058	-2.012744
H	3.630044	1.142942	-2.187199
H	-3.518395	2.261262	-0.601542
H	-3.619104	-1.975098	0.086459

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	1.720374
Cl2	C18	1.728665
S3	P5	2.058174
S3	C8	1.838682
S4	P5	1.916720
P5	O6	1.646340
P5	O7	1.592271
O6	C11	1.366113
O7	C12	1.450589
C8	H19	1.089889
C8	C9	1.516348
C8	H20	1.090666
C9	H22	1.091798
C9	H21	1.090481
C9	C10	1.521559
C10	H23	1.090025
C10	H25	1.091132
C10	H24	1.091200
C11	C13	1.390122
C11	C14	1.384936
C12	C15	1.507117
C12	H27	1.088786
C12	H26	1.091984
C13	C16	1.384891
C14	H28	1.082291
C14	C17	1.384740
C15	H30	1.090623
C15	H29	1.088966
C15	H31	1.090253
C16	C18	1.385181
C16	H32	1.081183
C17	H33	1.080806
C17	C18	1.385258

Solvation input


CPCM Dielectric	-0.01981131Eh
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	-2636.99891115	Eh
Nuclear Repulsion	2133.34202656	Eh
Electronic Energy	-4770.34093771	Eh
One Electron Energy	-7878.61481087	Eh
Two Electron Energy	3108.27387316	Eh
Potential Energy	-5268.00713957	Eh
Kinetic Energy	2631.00822843	Eh
Virial Ratio	2.00227695
Dispersion correction	-0.018754115	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	36.39538	-35.26277	1.13262
y	-16.65302	15.50580	-1.14722
z	-13.23355	11.20719	-2.02636
μ [Debye]			6.58178

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2636.99891115	Eh
Final Single Point Energy	-2637.01766526
CPCM Dielectric	-0.01981131	Eh
Nuclear Repulsion	2133.34202656	Eh
Dispersion correction	-0.018754115	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License