Ethoprophos_CONF1113_octanol

Title:	Ethoprophos_CONF1113_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/383945
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_CONF1113_octanol
S	1.644987	0.033527	1.082739
S	-1.624503	-0.096531	1.116205
P	0.024365	-0.639148	-0.022505
O	0.052064	-2.222316	0.200511
O	0.018400	-0.191448	-1.438260
C	2.943966	0.232836	-0.204376
C	-1.676309	1.705803	0.789743
C	3.264264	1.688799	-0.496106
C	-2.387265	2.083335	-0.495981
C	2.140577	2.470790	-1.152049
C	-2.405600	3.593816	-0.683583
C	-0.858709	-3.087530	-0.516734
C	-0.125229	-4.345442	-0.903862
H	2.638467	-0.298566	-1.104684
H	3.818942	-0.281976	0.191335
H	-0.654951	2.090301	0.818401
H	-2.191400	2.121858	1.657006
H	3.576398	2.184085	0.426112
H	4.140139	1.690834	-1.151229
H	-1.891067	1.612695	-1.344972
H	-3.408949	1.698863	-0.473104
H	1.843513	2.028068	-2.102953
H	2.455128	3.495978	-1.349893
H	1.256804	2.519561	-0.515199
H	-2.913301	3.863765	-1.610307
H	-1.394708	4.002377	-0.732831
H	-2.926620	4.094176	0.134562
H	-1.250095	-2.584889	-1.403409
H	-1.699981	-3.311401	0.141223
H	0.262947	-4.868456	-0.029481
H	-0.813716	-5.018389	-1.415884
H	0.702545	-4.132424	-1.580499

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	1.839493
S1	P3	2.073758
S2	C7	1.832394
S2	P3	2.076020
P3	O5	1.484868
P3	O4	1.599039
O4	C12	1.446563
C6	C8	1.519054
C6	H14	1.089161
C6	H15	1.089588
C7	C9	1.516929
C7	H17	1.091130
C7	H16	1.091711
C8	H19	1.093777
C8	H18	1.092347
C8	C10	1.518039
C9	C11	1.522197
C9	H21	1.091870
C9	H20	1.090184
C10	H23	1.090456
C10	H22	1.090169
C10	H24	1.090418
C11	H26	1.091444
C11	H25	1.090619
C11	H27	1.091413
C12	H29	1.091221
C12	H28	1.091798
C12	C13	1.506719
C13	H31	1.090430
C13	H32	1.090149
C13	H30	1.090306

Solvation input


CPCM Dielectric	-0.01908003Eh
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	-1604.69085542	Eh
Nuclear Repulsion	1285.86182553	Eh
Electronic Energy	-2890.55268095	Eh
One Electron Energy	-4766.04298263	Eh
Two Electron Energy	1875.49030167	Eh
Potential Energy	-3205.01212094	Eh
Kinetic Energy	1600.32126552	Eh
Virial Ratio	2.00273045
Dispersion correction	-0.013882334	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.39644	-0.29442	0.10202
y	10.57996	-10.45216	0.12779
z	-10.41397	10.57440	0.16042
μ [Debye]			0.58226

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1604.69085542	Eh
Final Single Point Energy	-1604.70473775
CPCM Dielectric	-0.01908003	Eh
Nuclear Repulsion	1285.86182553	Eh
Dispersion correction	-0.013882334	Eh

Report data

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