Prothiofos_CONF249_water

Title:	Prothiofos_CONF249_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/393903
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_CONF249_water
Cl	-1.511757	0.155876	2.594231
Cl	-4.671581	-1.209876	-1.528815
S	1.823172	-0.945120	-0.532761
S	2.892220	1.460972	1.646984
P	1.751274	0.995848	0.177042
O	0.192632	1.293096	0.564376
O	1.896833	1.838305	-1.171967
C	1.782670	-1.901404	1.036943
C	1.107155	-3.242390	0.797006
C	-0.385703	-3.139081	0.532607
C	-0.911304	0.697824	0.025152
C	3.142735	2.440905	-1.591094
C	-1.833221	0.137943	0.902793
C	-1.162552	0.664538	-1.337991
C	4.124058	1.431646	-2.130843
C	-2.997658	-0.447229	0.434793
C	-2.316469	0.072066	-1.821453
C	-3.224720	-0.476856	-0.930677
H	1.246078	-1.332872	1.796953
H	2.811515	-2.026446	1.369448
H	1.605294	-3.772371	-0.018642
H	1.279773	-3.841957	1.693914
H	-0.604894	-2.546270	-0.356902
H	-0.821114	-4.127048	0.383359
H	-0.898811	-2.676762	1.376920
H	2.854429	3.154793	-2.359937
H	3.568659	2.997839	-0.755235
H	-0.465814	1.107654	-2.035988
H	4.463990	0.736628	-1.362866
H	3.702461	0.861251	-2.958249
H	5.000037	1.963561	-2.503304
H	-3.705566	-0.879168	1.128583
H	-2.500539	0.048229	-2.886223

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	1.721808
Cl2	C18	1.728726
S3	P5	2.067933
S3	C8	1.838502
S4	P5	1.918027
P5	O7	1.597106
P5	O6	1.633324
O6	C11	1.365205
O7	C12	1.446052
C8	C9	1.520570
C8	H20	1.088447
C8	H19	1.090310
C9	H21	1.092842
C9	H22	1.092576
C9	C10	1.519607
C10	H25	1.090818
C10	H24	1.089925
C10	H23	1.091190
C11	C13	1.390558
C11	C14	1.386504
C12	H27	1.090984
C12	C15	1.507623
C12	H26	1.088061
C13	C16	1.384689
C14	H28	1.081201
C14	C17	1.384299
C15	H31	1.090413
C15	H30	1.089814
C15	H29	1.090134
C16	H32	1.081226
C16	C18	1.384537
C17	H33	1.080826
C17	C18	1.385539

Solvation input


CPCM Dielectric	-0.01819769Eh
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	-2636.99577777	Eh
Nuclear Repulsion	2167.57642967	Eh
Electronic Energy	-4804.57220744	Eh
One Electron Energy	-7946.94061021	Eh
Two Electron Energy	3142.36840278	Eh
Potential Energy	-5267.99890401	Eh
Kinetic Energy	2631.00312624	Eh
Virial Ratio	2.00227771
Dispersion correction	-0.020275708	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	22.92340	-22.61198	0.31142
y	-9.27469	8.41820	-0.85649
z	-9.03880	7.43977	-1.59903
μ [Debye]			4.67818

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2636.99577777	Eh
Final Single Point Energy	-2637.01605348
CPCM Dielectric	-0.01819769	Eh
Nuclear Repulsion	2167.57642967	Eh
Dispersion correction	-0.020275708	Eh

Report data

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