Phenothrin_RS_CONF624_octanol

Title:	Phenothrin_RS_CONF624_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/410068
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C23H26O3
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

52
Phenothrin_RS_CONF624_octanol
O	-1.721117	0.853291	-1.885158
O	-1.338293	-0.899935	-0.563253
O	3.593552	0.228243	0.550453
C	-4.405817	-0.921617	-0.061376
C	-3.932446	0.127297	0.896791
C	-3.492982	0.172151	-0.572496
C	-5.837629	-0.814210	-0.532679
C	-3.945514	-2.352425	0.069635
C	-2.984261	-0.143627	1.992922
C	-2.091493	-0.047923	-0.970711
C	-3.075348	0.321947	3.244268
C	-2.024656	-0.021154	4.258319
C	-4.170074	1.203148	3.764953
C	-0.359038	0.826560	-2.318174
C	0.580930	1.305073	-1.246972
C	1.661453	0.518739	-0.869671
C	0.370107	2.535094	-0.630022
C	2.539353	0.974087	0.106983
C	1.240075	2.968093	0.358021
C	2.331864	2.196921	0.728166
C	4.253830	-0.607875	-0.309585
C	4.708784	-0.168084	-1.546923
C	4.511097	-1.900099	0.122928
C	5.424006	-1.040076	-2.353828
C	5.237701	-2.758819	-0.690341
C	5.691446	-2.336045	-1.931596
H	-4.664747	0.897039	1.112251
H	-3.983593	0.943587	-1.154532
H	-5.966477	-1.295169	-1.504781
H	-6.160176	0.223384	-0.631208
H	-6.512119	-1.305144	0.172011
H	-2.953306	-2.468924	0.494518
H	-3.950907	-2.849176	-0.902562
H	-4.640971	-2.893190	0.714946
H	-2.133707	-0.775246	1.766688
H	-2.452464	-0.568632	5.102595
H	-1.572822	0.882947	4.675920
H	-1.224990	-0.629151	3.835175
H	-4.591839	0.785229	4.681802
H	-4.991443	1.351138	3.068109
H	-3.778921	2.188167	4.030599
H	-0.334867	1.498797	-3.176150
H	-0.082281	-0.168967	-2.670928
H	1.804907	-0.450278	-1.333057
H	-0.469834	3.155586	-0.917448
H	1.076582	3.922712	0.841237
H	3.015739	2.537621	1.495393
H	4.515178	0.844660	-1.878650
H	4.150726	-2.227453	1.090177
H	5.779991	-0.698585	-3.317247
H	5.441119	-3.766351	-0.351113
H	6.253157	-3.009833	-2.565046

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
O1	C10	1.336255
O1	C14	1.429502
O2	C10	1.207997
O3	C18	1.365388
O3	C21	1.369206
C4	C8	1.508726
C4	C7	1.511208
C4	C5	1.497459
C4	C6	1.513552
C5	C6	1.534257
C5	H27	1.084062
C5	C9	1.474435
C6	H28	1.083780
C6	C10	1.473492
C7	H29	1.092202
C7	H31	1.092035
C7	H30	1.091030
C8	H32	1.085622
C8	H34	1.092023
C8	H33	1.091768
C9	H35	1.083313
C9	C11	1.338254
C11	C12	1.499990
C11	C13	1.498684
C12	H38	1.090035
C12	H37	1.093592
C12	H36	1.093414
C13	H40	1.087262
C13	H41	1.092626
C13	H39	1.092316
C14	C15	1.503326
C14	H42	1.090234
C14	H43	1.091835
C15	C17	1.392130
C15	C16	1.388599
C16	C18	1.389929
C16	H44	1.083651
C17	C19	1.385843
C17	H45	1.083109
C18	C20	1.387171
C19	C20	1.386981
C19	H46	1.082370
C20	H47	1.082774
C21	C23	1.386758
C21	C22	1.389750
C22	C24	1.386726
C22	H48	1.083133
C23	C25	1.388078
C23	H49	1.082866
C24	C26	1.389007
C24	H50	1.082367
C25	H51	1.082393
C25	C26	1.387565
C26	H52	1.082021

Solvation input


CPCM Dielectric	-0.02567435Eh
Parameters:
Epsilon	9.8629
Refrac	1.4295
Epsilon function type	CPCM
Radii (Å):
O	1.6280
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1117.86726669	Eh
Nuclear Repulsion	2229.70560814	Eh
Electronic Energy	-3347.57287483	Eh
One Electron Energy	-5949.77621711	Eh
Two Electron Energy	2602.20334227	Eh
Potential Energy	-2230.68135525	Eh
Kinetic Energy	1112.81408856	Eh
Virial Ratio	2.00454090
Dispersion correction	-0.023542486	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-27.12923	26.36001	-0.76922
y	-3.59430	4.22062	0.62632
z	11.82951	-12.43420	-0.60470
μ [Debye]			2.95290

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1117.86726669	Eh
Final Single Point Energy	-1117.89080918
CPCM Dielectric	-0.02567435	Eh
Nuclear Repulsion	2229.70560814	Eh
Dispersion correction	-0.023542486	Eh

Report data

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