Ethoprophos_CONF1027_water

Title:	Ethoprophos_CONF1027_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/383881
Program:	Orca 5.0.4 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C8H19O2PS2
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

32
Ethoprophos_CONF1027_water
S	1.872957	-0.116052	1.017980
S	-1.062839	1.322854	0.997672
P	0.099447	-0.029863	-0.052291
O	-0.553983	-1.447590	0.305159
O	0.219984	0.277752	-1.504838
C	2.877507	1.188629	0.203533
C	-2.390519	1.670914	-0.217641
C	4.003477	0.599493	-0.627894
C	-3.343495	0.515848	-0.461786
C	3.548860	-0.204042	-1.832893
C	-4.499593	0.946846	-1.352408
C	-0.059239	-2.655767	-0.321872
C	-1.133912	-3.705862	-0.229519
H	3.273098	1.799728	1.013193
H	2.225997	1.826068	-0.393986
H	-1.929296	2.018936	-1.141157
H	-2.917207	2.520967	0.219820
H	4.620708	1.439417	-0.958708
H	4.643122	-0.012070	0.012543
H	-2.813072	-0.314334	-0.931971
H	-3.723720	0.147464	0.492695
H	4.409427	-0.581382	-2.385213
H	2.957931	0.404438	-2.518062
H	2.945198	-1.065001	-1.542343
H	-5.082317	1.744436	-0.889220
H	-5.174081	0.112239	-1.543310
H	-4.144965	1.312305	-2.317417
H	0.846688	-2.972756	0.197332
H	0.197255	-2.457301	-1.363654
H	-0.765943	-4.630464	-0.673803
H	-1.402585	-3.916100	0.805628
H	-2.030958	-3.406064	-0.771439

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
S1	P3	2.073221
S1	C6	1.837019
S2	C7	1.833266
S2	P3	2.069583
P3	O5	1.489647
P3	O4	1.601465
O4	C12	1.448320
C6	C8	1.518605
C6	H14	1.088799
C6	H15	1.089873
C7	C9	1.517217
C7	H17	1.091496
C7	H16	1.089370
C8	H19	1.092389
C8	H18	1.093565
C8	C10	1.518014
C9	C11	1.521686
C9	H20	1.091616
C9	H21	1.091472
C10	H22	1.089963
C10	H24	1.090907
C10	H23	1.090368
C11	H25	1.090990
C11	H27	1.091130
C11	H26	1.089930
C12	H29	1.091095
C12	H28	1.091219
C12	C13	1.505374
C13	H31	1.089915
C13	H32	1.090068
C13	H30	1.089807

Solvation input


CPCM Dielectric	-0.02394431Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
S	2.4900
P	2.1200
O	1.5200
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1604.68184344	Eh
Nuclear Repulsion	1280.81793846	Eh
Electronic Energy	-2885.49978191	Eh
One Electron Energy	-4756.16256169	Eh
Two Electron Energy	1870.66277979	Eh
Potential Energy	-3205.01102552	Eh
Kinetic Energy	1600.32918208	Eh
Virial Ratio	2.00271985
Dispersion correction	-0.013543457	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-4.28986	4.34340	0.05354
y	-5.20973	4.94767	-0.26207
z	-11.77789	11.94952	0.17163
μ [Debye]			0.80781

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1604.68184344	Eh
Final Single Point Energy	-1604.6953869
CPCM Dielectric	-0.02394431	Eh
Nuclear Repulsion	1280.81793846	Eh
Dispersion correction	-0.013543457	Eh

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