Ethoprophos_CONF912_octanol

Title:	Ethoprophos_CONF912_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/383885
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_CONF912_octanol
S	1.865299	-0.290213	0.860501
S	-1.049606	1.152336	1.157142
P	0.007220	-0.158486	-0.055565
O	-0.621338	-1.588169	0.292967
O	0.004209	0.216963	-1.493549
C	2.592479	1.322725	0.369624
C	-2.331150	1.748210	-0.007083
C	3.260205	1.321978	-0.992577
C	-3.402581	0.724594	-0.333856
C	4.446202	0.379486	-1.097409
C	-4.503134	1.339717	-1.186449
C	-0.262975	-2.764220	-0.469073
C	-1.437342	-3.706987	-0.468323
H	3.314456	1.543340	1.157750
H	1.812361	2.082524	0.436755
H	-1.839002	2.124837	-0.903391
H	-2.762328	2.608822	0.508666
H	2.525640	1.096400	-1.766648
H	3.593164	2.347854	-1.176324
H	-2.960700	-0.122171	-0.864001
H	-3.825177	0.330357	0.592651
H	4.148076	-0.662707	-0.972741
H	5.200297	0.602954	-0.340082
H	4.924702	0.466239	-2.073638
H	-5.267391	0.600045	-1.426831
H	-4.111285	1.725757	-2.129055
H	-4.995053	2.165027	-0.668468
H	0.609860	-3.225522	-0.003171
H	0.005525	-2.487171	-1.490276
H	-1.171666	-4.609423	-1.019934
H	-1.714298	-4.004318	0.543489
H	-2.306777	-3.261632	-0.952706

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	2.075810
S1	C6	1.836115
S2	C7	1.831076
S2	P3	2.075041
P3	O5	1.486193
P3	O4	1.600173
O4	C12	1.446453
C6	H14	1.091359
C6	H15	1.091048
C6	C8	1.517053
C7	C9	1.517411
C7	H17	1.092046
C7	H16	1.089691
C8	H19	1.094096
C8	H18	1.090714
C8	C10	1.518509
C9	C11	1.522008
C9	H21	1.091982
C9	H20	1.092393
C10	H24	1.090647
C10	H22	1.091140
C10	H23	1.091852
C11	H27	1.091524
C11	H26	1.091365
C11	H25	1.090407
C12	H28	1.091652
C12	H29	1.091652
C12	C13	1.505971
C13	H31	1.090355
C13	H32	1.090360
C13	H30	1.090527

Solvation input


CPCM Dielectric	-0.01885616Eh
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	-1604.69278295	Eh
Nuclear Repulsion	1274.21859279	Eh
Electronic Energy	-2878.91137574	Eh
One Electron Energy	-4742.75648164	Eh
Two Electron Energy	1863.84510590	Eh
Potential Energy	-3205.00462829	Eh
Kinetic Energy	1600.31184534	Eh
Virial Ratio	2.00273755
Dispersion correction	-0.012948565	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-4.00039	3.91597	-0.08442
y	-0.85425	0.84567	-0.00858
z	-10.46225	10.62394	0.16169
μ [Debye]			0.46413

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1604.69278295	Eh
Final Single Point Energy	-1604.70573152
CPCM Dielectric	-0.01885616	Eh
Nuclear Repulsion	1274.21859279	Eh
Dispersion correction	-0.012948565	Eh

Report data

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