Ethoprophos_CONF739_water

Title:	Ethoprophos_CONF739_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/383823
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_CONF739_water
S	2.128694	-0.735954	0.311210
S	-0.552030	0.975849	1.141101
P	0.104736	-0.543877	-0.100521
O	-0.523815	-1.837158	0.601002
O	-0.209745	-0.380933	-1.548118
C	2.843406	0.353007	-0.982294
C	-2.318658	1.044749	0.635230
C	2.604240	1.836101	-0.769996
C	-2.573024	1.975502	-0.534726
C	3.180443	2.375748	0.527085
C	-4.046880	1.981553	-0.912876
C	-0.572198	-3.097296	-0.114306
C	-1.910881	-3.285028	-0.780955
H	2.473023	0.016548	-1.949118
H	3.910026	0.124544	-0.946061
H	-2.847117	1.382721	1.527651
H	-2.666048	0.030460	0.430873
H	3.065319	2.349161	-1.618592
H	1.535726	2.056314	-0.831380
H	-2.248907	2.984557	-0.272722
H	-1.973849	1.664751	-1.391350
H	4.255555	2.193882	0.585921
H	2.717743	1.912753	1.400138
H	3.021490	3.451338	0.604668
H	-4.380704	0.988740	-1.219042
H	-4.232957	2.662674	-1.743573
H	-4.673201	2.299445	-0.077606
H	-0.397833	-3.862766	0.639980
H	0.243236	-3.160440	-0.838577
H	-2.079486	-2.547493	-1.565183
H	-1.947377	-4.274472	-1.237854
H	-2.725698	-3.221910	-0.059633

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	1.835702
S1	P3	2.074324
S2	C7	1.838920
S2	P3	2.069428
P3	O4	1.599933
P3	O5	1.490297
O4	C12	1.449812
C6	C8	1.517181
C6	H14	1.088640
C6	H15	1.091415
C7	C9	1.516509
C7	H16	1.090830
C7	H17	1.091432
C8	C10	1.518436
C8	H18	1.093590
C8	H19	1.092696
C9	H20	1.091737
C9	C11	1.521606
C9	H21	1.090588
C10	H24	1.090036
C10	H22	1.091972
C10	H23	1.091182
C11	H26	1.090233
C11	H27	1.091334
C11	H25	1.091262
C12	C13	1.507228
C12	H29	1.092469
C12	H28	1.088712
C13	H31	1.090453
C13	H30	1.089678
C13	H32	1.090053

Solvation input


CPCM Dielectric	-0.02321489Eh
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	-1604.68186546	Eh
Nuclear Repulsion	1292.13535412	Eh
Electronic Energy	-2896.81721959	Eh
One Electron Energy	-4778.76757330	Eh
Two Electron Energy	1881.95035371	Eh
Potential Energy	-3205.00249875	Eh
Kinetic Energy	1600.32063328	Eh
Virial Ratio	2.00272522
Dispersion correction	-0.013914362	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-8.51145	8.31914	-0.19231
y	7.01143	-7.17135	-0.15992
z	-6.91291	7.09139	0.17848
μ [Debye]			0.78101

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1604.68186546	Eh
Final Single Point Energy	-1604.69577983
CPCM Dielectric	-0.02321489	Eh
Nuclear Repulsion	1292.13535412	Eh
Dispersion correction	-0.013914362	Eh

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