Ethoprophos_CONF537_water

Title:	Ethoprophos_CONF537_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/383836
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_CONF537_water
S	1.762154	-0.424137	1.076710
S	-0.690169	0.991539	-0.853323
P	0.381499	-0.740985	-0.439960
O	-0.578328	-1.717378	0.385630
O	0.937890	-1.240424	-1.726584
C	3.168835	0.238263	0.102313
C	-1.286349	1.524793	0.795159
C	2.968028	1.616946	-0.499157
C	-2.651424	0.981645	1.175693
C	2.606305	2.693024	0.508010
C	-3.764832	1.410754	0.236529
C	-1.717466	-2.336127	-0.261079
C	-1.362910	-3.705855	-0.781529
H	3.430313	-0.496504	-0.657507
H	3.982202	0.253707	0.829837
H	-1.309566	2.613893	0.735454
H	-0.526941	1.267479	1.535061
H	3.910715	1.874539	-0.989500
H	2.218734	1.575657	-1.291630
H	-2.616976	-0.105915	1.250921
H	-2.862425	1.348222	2.184138
H	3.340971	2.746380	1.313396
H	1.630475	2.513335	0.960949
H	2.568245	3.671502	0.029144
H	-3.832380	2.498304	0.174842
H	-4.729310	1.038365	0.581703
H	-3.610391	1.028800	-0.773755
H	-2.096168	-1.693007	-1.059635
H	-2.490115	-2.394095	0.503608
H	-2.256049	-4.169201	-1.201066
H	-0.609875	-3.658357	-1.567501
H	-0.995838	-4.351759	0.015836

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	C6	1.834932
S1	P3	2.075305
S2	C7	1.832289
S2	P3	2.078697
P3	O5	1.488090
P3	O4	1.598815
O4	C12	1.448695
C6	H15	1.091373
C6	H14	1.088843
C6	C8	1.517517
C7	H16	1.090982
C7	C9	1.517645
C7	H17	1.091039
C8	H18	1.093366
C8	H19	1.091403
C8	C10	1.517621
C9	H20	1.090703
C9	H21	1.093554
C9	C11	1.518500
C10	H24	1.090037
C10	H22	1.091434
C10	H23	1.090727
C11	H26	1.089971
C11	H27	1.091061
C11	H25	1.091390
C12	C13	1.507559
C12	H28	1.093028
C12	H29	1.088620
C13	H31	1.089527
C13	H32	1.089828
C13	H30	1.090137

Solvation input


CPCM Dielectric	-0.02655789Eh
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	-1604.68180536	Eh
Nuclear Repulsion	1310.71005164	Eh
Electronic Energy	-2915.39185700	Eh
One Electron Energy	-4815.41111887	Eh
Two Electron Energy	1900.01926186	Eh
Potential Energy	-3205.00979806	Eh
Kinetic Energy	1600.32799270	Eh
Virial Ratio	2.00272058
Dispersion correction	-0.015209094	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-8.22907	7.27085	-0.95823
y	7.03093	-6.09729	0.93364
z	3.47943	-2.02578	1.45365
μ [Debye]			5.02157

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1604.68180536	Eh
Final Single Point Energy	-1604.69701446
CPCM Dielectric	-0.02655789	Eh
Nuclear Repulsion	1310.71005164	Eh
Dispersion correction	-0.015209094	Eh

Report data

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