Prothiofos_CONF718_water

Title:	Prothiofos_CONF718_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/393772
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_CONF718_water
Cl	-1.194586	1.721056	2.190752
Cl	-4.756305	0.751970	-1.711390
S	2.356394	-1.621870	-1.004825
S	3.095433	0.448400	1.611253
P	1.871270	-0.014741	0.209623
O	0.395152	-0.311352	0.872072
O	1.579852	1.031141	-0.955884
C	3.070858	-2.777973	0.221631
C	2.085482	-3.353341	1.221479
C	0.919334	-4.089848	0.589377
C	-0.792629	-0.086628	0.233152
C	1.373430	2.441465	-0.682483
C	-1.655493	0.863161	0.770755
C	-1.170510	-0.782138	-0.903920
C	0.348946	2.970386	-1.650290
C	-2.882294	1.124086	0.182912
C	-2.390524	-0.526953	-1.507483
C	-3.232840	0.427343	-0.961491
H	3.897844	-2.268116	0.714962
H	3.496414	-3.567026	-0.401114
H	2.656400	-4.038545	1.854204
H	1.722970	-2.567071	1.887143
H	1.266293	-4.863730	-0.097528
H	0.308119	-4.572409	1.351732
H	0.269206	-3.416831	0.028629
H	1.045199	2.590883	0.347914
H	2.333954	2.942685	-0.800909
H	-0.521442	-1.539509	-1.322293
H	0.226721	4.040320	-1.482038
H	0.661777	2.829250	-2.684454
H	-0.622328	2.495403	-1.508138
H	-3.543564	1.864701	0.611057
H	-2.675314	-1.074959	-2.394474

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	1.721863
Cl2	C18	1.728779
S3	P5	2.071978
S3	C8	1.830636
S4	P5	1.917718
P5	O6	1.644914
P5	O7	1.592859
O6	C11	1.367312
O7	C12	1.451335
C8	H19	1.089603
C8	H20	1.091565
C8	C9	1.517139
C9	H21	1.093523
C9	H22	1.092128
C9	C10	1.517200
C10	H23	1.091381
C10	H25	1.090897
C10	H24	1.089786
C11	C14	1.385446
C11	C13	1.391277
C12	H26	1.091686
C12	H27	1.089886
C12	C15	1.505316
C13	C16	1.385165
C14	C17	1.384862
C14	H28	1.081636
C15	H29	1.089957
C15	H31	1.090500
C15	H30	1.089623
C16	H32	1.081248
C16	C18	1.384916
C17	C18	1.385021
C17	H33	1.080819

Solvation input


CPCM Dielectric	-0.01880255Eh
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	-2636.99601542	Eh
Nuclear Repulsion	2166.23852925	Eh
Electronic Energy	-4803.23454467	Eh
One Electron Energy	-7944.05665536	Eh
Two Electron Energy	3140.82211069	Eh
Potential Energy	-5268.00459660	Eh
Kinetic Energy	2631.00858118	Eh
Virial Ratio	2.00227572
Dispersion correction	-0.020360859	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	15.69433	-16.17926	-0.48493
y	-13.84943	13.21890	-0.63053
z	-4.74041	3.62735	-1.11306
μ [Debye]			3.47736

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2636.99601542	Eh
Final Single Point Energy	-2637.01637628
CPCM Dielectric	-0.01880255	Eh
Nuclear Repulsion	2166.23852925	Eh
Dispersion correction	-0.020360859	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License