Prothiofos_CONF94_water

Title:	Prothiofos_CONF94_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/393758
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_CONF94_water
Cl	-1.348972	-1.749911	1.384172
Cl	-5.336497	1.429944	-0.289936
S	3.019180	-0.913784	-0.305816
S	1.084281	1.150696	1.648154
P	1.447730	0.407350	-0.085907
O	0.202337	-0.432330	-0.736960
O	1.753389	1.437324	-1.269763
C	2.782098	-2.036736	1.124404
C	2.055527	-3.317757	0.762563
C	2.830006	-4.202420	-0.198344
C	-1.081500	0.037145	-0.617870
C	2.369628	2.726055	-1.045753
C	-1.927169	-0.512904	0.338410
C	-1.556420	1.021516	-1.468547
C	3.849677	2.618791	-0.780588
C	-3.242016	-0.089005	0.444779
C	-2.867783	1.456043	-1.373714
C	-3.696564	0.897676	-0.414659
H	2.271457	-1.480293	1.910936
H	3.790923	-2.246073	1.482564
H	1.879627	-3.858933	1.696303
H	1.072257	-3.083032	0.352872
H	3.003628	-3.707584	-1.154941
H	3.801370	-4.478016	0.214842
H	2.284745	-5.123445	-0.404192
H	2.175396	3.283616	-1.959975
H	1.856383	3.230693	-0.226032
H	-0.905731	1.442360	-2.222835
H	4.365259	2.090082	-1.581922
H	4.267588	3.624201	-0.720620
H	4.063573	2.117302	0.163451
H	-3.894613	-0.522387	1.189770
H	-3.231409	2.221266	-2.044505

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	1.719918
Cl2	C18	1.728654
S3	C8	1.833783
S3	P5	2.064754
S4	P5	1.921360
P5	O6	1.637051
P5	O7	1.598683
O6	C11	1.372161
O7	C12	1.445946
C8	H19	1.090420
C8	C9	1.516525
C8	H20	1.090793
C9	H21	1.093473
C9	C10	1.518482
C9	H22	1.090762
C10	H23	1.090910
C10	H25	1.089940
C10	H24	1.090974
C11	C13	1.390029
C11	C14	1.384986
C12	H27	1.090882
C12	C15	1.507436
C12	H26	1.088302
C13	C16	1.385578
C14	C17	1.384731
C14	H28	1.081414
C15	H31	1.090162
C15	H30	1.090456
C15	H29	1.089722
C16	C18	1.385203
C16	H32	1.081071
C17	C18	1.385077
C17	H33	1.080625

Solvation input


CPCM Dielectric	-0.01681202Eh
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	-2636.99701329	Eh
Nuclear Repulsion	2138.63689632	Eh
Electronic Energy	-4775.63390961	Eh
One Electron Energy	-7889.72041777	Eh
Two Electron Energy	3114.08650816	Eh
Potential Energy	-5268.02118351	Eh
Kinetic Energy	2631.02417022	Eh
Virial Ratio	2.00227016
Dispersion correction	-0.018150693	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	32.98009	-32.06285	0.91724
y	-6.06312	6.24861	0.18549
z	-4.71038	3.91571	-0.79467
μ [Debye]			3.12055

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2636.99701329	Eh
Final Single Point Energy	-2637.01516398
CPCM Dielectric	-0.01681202	Eh
Nuclear Repulsion	2138.63689632	Eh
Dispersion correction	-0.018150693	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License