Phenothrin_RR_CONF34_octanol

Title:	Phenothrin_RR_CONF34_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/417396
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_RR_CONF34_octanol
O	0.719404	-2.584255	-0.385262
O	-0.182294	-1.724711	1.477018
O	3.105212	2.096592	0.372258
C	-2.872048	-2.371609	0.010930
C	-2.549592	-0.916275	-0.143864
C	-1.503710	-1.956279	-0.502142
C	-3.778911	-3.033880	-0.998957
C	-3.035892	-2.932564	1.402540
C	-3.131081	-0.082713	-1.216761
C	-0.283899	-2.063071	0.320723
C	-3.804092	1.061760	-1.055484
C	-4.345740	1.807130	-2.238396
C	-4.097769	1.699488	0.267650
C	2.024367	-2.692275	0.205771
C	2.870540	-1.519881	-0.201819
C	2.609848	-0.260133	0.330399
C	3.886885	-1.672206	-1.137775
C	3.332235	0.839114	-0.109277
C	4.635675	-0.572039	-1.534973
C	4.355471	0.689916	-1.036932
C	1.830790	2.473585	0.704373
C	0.743795	2.191804	-0.115589
C	1.664368	3.196657	1.875828
C	-0.518151	2.625901	0.259836
C	0.396965	3.637482	2.231806
C	-0.699795	3.346881	1.433118
H	-2.357567	-0.406900	0.794908
H	-1.347132	-2.126805	-1.561794
H	-4.825435	-2.828362	-0.763572
H	-3.644615	-4.117256	-0.982178
H	-3.598130	-2.697784	-2.019430
H	-2.498519	-2.368805	2.161260
H	-2.698755	-3.970286	1.450955
H	-4.092801	-2.920429	1.676933
H	-2.998617	-0.448219	-2.231017
H	-5.430893	1.921531	-2.168738
H	-4.121522	1.307495	-3.180769
H	-3.933044	2.818413	-2.287472
H	-3.811119	2.753733	0.262189
H	-3.599664	1.222618	1.109630
H	-5.172163	1.678190	0.469249
H	2.443222	-3.620111	-0.181763
H	1.953165	-2.781320	1.290058
H	1.840904	-0.140735	1.082718
H	4.095945	-2.648628	-1.557002
H	5.432326	-0.693365	-2.257373
H	4.922594	1.552771	-1.363032
H	0.870876	1.638487	-1.037774
H	2.519977	3.412360	2.503534
H	-1.362879	2.398967	-0.378014
H	0.269656	4.201850	3.146633
H	-1.687882	3.682434	1.719738

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	1.332916
O1	C14	1.436634
O2	C10	1.209061
O3	C21	1.369882
O3	C18	1.365528
C4	C6	1.519240
C4	C8	1.509336
C4	C5	1.498645
C4	C7	1.510257
C5	H27	1.085186
C5	C6	1.517841
C5	C9	1.477858
C6	H28	1.084647
C6	C10	1.475280
C7	H31	1.089499
C7	H29	1.092180
C7	H30	1.091797
C8	H33	1.092187
C8	H34	1.092014
C8	H32	1.087313
C9	C11	1.337450
C9	H35	1.086212
C11	C12	1.499413
C11	C13	1.497874
C12	H38	1.093353
C12	H36	1.093388
C12	H37	1.089943
C13	H39	1.092534
C13	H41	1.093352
C13	H40	1.088322
C14	H42	1.089267
C14	H43	1.090265
C14	C15	1.502214
C15	C17	1.390027
C15	C16	1.392186
C16	H44	1.082365
C16	C18	1.386904
C17	H45	1.082985
C17	C19	1.388820
C18	C20	1.389178
C19	H46	1.082236
C19	C20	1.385312
C20	H47	1.082815
C21	C23	1.386664
C21	C22	1.390430
C22	C24	1.386323
C22	H48	1.082929
C23	H49	1.082871
C23	C25	1.388293
C24	C26	1.389027
C24	H50	1.082551
C25	C26	1.387528
C25	H51	1.082417
C26	H52	1.082157

Solvation input


CPCM Dielectric	-0.02391005Eh
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	-1117.86891736	Eh
Nuclear Repulsion	2315.12982585	Eh
Electronic Energy	-3432.99874321	Eh
One Electron Energy	-6119.96307092	Eh
Two Electron Energy	2686.96432770	Eh
Potential Energy	-2230.67117445	Eh
Kinetic Energy	1112.80225710	Eh
Virial Ratio	2.00455306
Dispersion correction	-0.026890904	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-30.60316	29.90726	-0.69589
y	-3.25324	2.81104	-0.44221
z	-4.29931	3.40901	-0.89030
μ [Debye]			3.08433

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1117.86891736	Eh
Final Single Point Energy	-1117.89580826
CPCM Dielectric	-0.02391005	Eh
Nuclear Repulsion	2315.12982585	Eh
Dispersion correction	-0.026890904	Eh

Report data

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