Ethoprophos_CONF741_water

Title:	Ethoprophos_CONF741_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/383821
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_CONF741_water
S	0.985378	0.650622	0.919171
S	-1.950522	-0.245615	-0.202841
P	0.068378	-0.323783	-0.677999
O	0.362942	-1.891000	-0.577224
O	0.463373	0.203033	-2.010108
C	2.389158	1.531008	0.131727
C	-2.228319	1.565884	-0.270191
C	3.697185	0.764373	0.140559
C	-3.698957	1.852705	-0.015477
C	3.706376	-0.484627	-0.722026
C	-3.964003	3.350679	-0.035039
C	0.156707	-2.671093	0.618434
C	0.974763	-3.931141	0.514154
H	2.477905	2.445352	0.717949
H	2.092124	1.821673	-0.874694
H	-1.924675	1.930313	-1.250767
H	-1.603631	2.038738	0.487361
H	4.462781	1.459020	-0.216366
H	3.967565	0.515269	1.168650
H	-4.309931	1.358462	-0.773454
H	-3.993661	1.438722	0.951029
H	4.702641	-0.925526	-0.745689
H	3.418781	-0.262288	-1.750446
H	3.027763	-1.248092	-0.339999
H	-5.018522	3.559819	0.143987
H	-3.698747	3.788400	-0.998254
H	-3.388537	3.865560	0.735388
H	-0.905826	-2.904274	0.708655
H	0.453995	-2.095149	1.497897
H	0.804388	-4.537507	1.403523
H	0.690024	-4.524789	-0.354383
H	2.040941	-3.712051	0.456131

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	1.834597
S1	P3	2.083580
S2	C7	1.833913
S2	P3	2.075534
P3	O5	1.485958
P3	O4	1.597840
O4	C12	1.442455
C6	C8	1.516160
C6	H15	1.088852
C6	H14	1.089751
C7	C9	1.519843
C7	H16	1.089283
C7	H17	1.089822
C8	H19	1.091847
C8	H18	1.093649
C8	C10	1.517939
C9	C11	1.521367
C9	H20	1.091831
C9	H21	1.091955
C10	H23	1.090776
C10	H24	1.090568
C10	H22	1.089723
C11	H26	1.090754
C11	H27	1.090789
C11	H25	1.089862
C12	H28	1.091554
C12	H29	1.092496
C12	C13	1.505925
C13	H32	1.090001
C13	H30	1.089809
C13	H31	1.089886

Solvation input


CPCM Dielectric	-0.02682233Eh
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	-1604.68104836	Eh
Nuclear Repulsion	1276.17335569	Eh
Electronic Energy	-2880.85440405	Eh
One Electron Energy	-4746.45660991	Eh
Two Electron Energy	1865.60220586	Eh
Potential Energy	-3205.00484476	Eh
Kinetic Energy	1600.32379640	Eh
Virial Ratio	2.00272273
Dispersion correction	-0.013076021	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	3.06209	-3.10331	-0.04122
y	3.75475	-3.34876	0.40599
z	3.83254	-1.82271	2.00982
μ [Debye]			5.21280

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1604.68104836	Eh
Final Single Point Energy	-1604.69412438
CPCM Dielectric	-0.02682233	Eh
Nuclear Repulsion	1276.17335569	Eh
Dispersion correction	-0.013076021	Eh

Report data

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