Ethoprophos_CONF884_octanol

Title:	Ethoprophos_CONF884_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/383889
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C8H19O2PS2
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

32
Ethoprophos_CONF884_octanol
S	1.779161	-0.603498	0.897278
S	-0.921865	1.218663	0.966279
P	0.032844	-0.237344	-0.161192
O	-0.811906	-1.560755	0.149299
O	0.190175	0.110926	-1.597552
C	2.712849	0.933694	0.543688
C	-2.041533	1.940149	-0.294000
C	3.507303	0.888293	-0.747709
C	-3.121841	1.006370	-0.809941
C	4.272309	2.187224	-0.957520
C	-4.022775	0.431610	0.268956
C	-0.716275	-2.738964	-0.683318
C	-2.079299	-3.375290	-0.767089
H	3.372453	1.055662	1.404452
H	2.015892	1.774086	0.561962
H	-1.431279	2.335258	-1.104946
H	-2.484130	2.794478	0.222238
H	4.202805	0.046934	-0.718278
H	2.835144	0.713868	-1.588886
H	-3.720421	1.589227	-1.515788
H	-2.673595	0.202497	-1.397562
H	4.851693	2.153324	-1.880791
H	4.969019	2.379171	-0.139103
H	3.596825	3.041893	-1.024609
H	-3.473725	-0.214148	0.954915
H	-4.821315	-0.165367	-0.172769
H	-4.489808	1.222615	0.859081
H	0.009009	-3.418160	-0.231963
H	-0.355269	-2.472947	-1.678015
H	-2.017308	-4.276548	-1.377850
H	-2.450545	-3.663995	0.216650
H	-2.804161	-2.704575	-1.230176

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	2.074621
S1	C6	1.832964
S2	C7	1.833713
S2	P3	2.074275
P3	O5	1.486329
P3	O4	1.600445
O4	C12	1.445881
C6	C8	1.516880
C6	H14	1.091269
C6	H15	1.091944
C7	H17	1.091912
C7	C9	1.518290
C7	H16	1.089107
C8	C10	1.521998
C8	H18	1.092005
C8	H19	1.090780
C9	C11	1.518568
C9	H20	1.093728
C9	H21	1.091987
C10	H23	1.091813
C10	H22	1.090534
C10	H24	1.091439
C11	H27	1.091813
C11	H26	1.090490
C11	H25	1.090412
C12	H28	1.091359
C12	H29	1.091106
C12	C13	1.506573
C13	H30	1.090476
C13	H32	1.090749
C13	H31	1.090375

Solvation input


CPCM Dielectric	-0.01876318Eh
Parameters:
Epsilon	9.8629
Refrac	1.4295
Epsilon function type	CPCM
Radii (Å):
S	2.4900
P	2.1200
O	1.6280
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1604.69188306	Eh
Nuclear Repulsion	1285.34850598	Eh
Electronic Energy	-2890.04038904	Eh
One Electron Energy	-4764.99777343	Eh
Two Electron Energy	1874.95738440	Eh
Potential Energy	-3205.00882674	Eh
Kinetic Energy	1600.31694368	Eh
Virial Ratio	2.00273380
Dispersion correction	-0.013810853	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-4.33532	4.09201	-0.24331
y	1.93834	-1.89546	0.04288
z	-7.78748	7.90586	0.11838
μ [Debye]			0.69633

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1604.69188306	Eh
Final Single Point Energy	-1604.70569391
CPCM Dielectric	-0.01876318	Eh
Nuclear Repulsion	1285.34850598	Eh
Dispersion correction	-0.013810853	Eh

Report data

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