Phenothrin_RS_CONF217_octanol

Title:	Phenothrin_RS_CONF217_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/417005
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_CONF217_octanol
O	-1.521234	2.214631	0.200800
O	-0.532635	0.395684	1.038639
O	3.695948	0.877812	-1.456647
C	-2.781437	-1.151867	-0.450939
C	-3.368311	-0.893151	0.901278
C	-2.743207	0.259020	0.108861
C	-3.754799	-1.350285	-1.589162
C	-1.525564	-1.972684	-0.612368
C	-2.790378	-1.409099	2.155438
C	-1.487494	0.916149	0.511437
C	-3.481128	-1.821418	3.225316
C	-2.764221	-2.328653	4.441386
C	-4.974677	-1.823158	3.350772
C	-0.330044	2.990784	0.400322
C	0.638998	2.754596	-0.722448
C	1.749394	1.941867	-0.538822
C	0.396452	3.314031	-1.975335
C	2.587961	1.667077	-1.611274
C	1.253565	3.052710	-3.031765
C	2.348141	2.215653	-2.860493
C	3.566283	-0.348848	-0.866159
C	4.660961	-0.820347	-0.153356
C	2.421436	-1.126858	-0.998977
C	4.608965	-2.079767	0.425742
C	2.383028	-2.382433	-0.409130
C	3.470721	-2.865517	0.305117
H	-4.449686	-0.818767	0.903104
H	-3.462718	0.941576	-0.328106
H	-4.660143	-0.755373	-1.460878
H	-4.054577	-2.398023	-1.659813
H	-3.303896	-1.069213	-2.543350
H	-0.982574	-1.667293	-1.509346
H	-1.796685	-3.022864	-0.738972
H	-0.839169	-1.914150	0.226839
H	-1.710758	-1.465303	2.217594
H	-1.680601	-2.272896	4.336830
H	-3.029081	-3.368971	4.649874
H	-3.045771	-1.756456	5.329843
H	-5.500835	-1.580396	2.430126
H	-5.296751	-1.108320	4.112716
H	-5.329313	-2.802304	3.682305
H	0.117034	2.779201	1.372508
H	-0.674045	4.024236	0.406177
H	1.954692	1.516055	0.435649
H	-0.462429	3.957627	-2.122963
H	1.065761	3.492387	-4.002687
H	3.011915	1.994812	-3.686932
H	5.546445	-0.204425	-0.056611
H	1.566417	-0.770763	-1.559747
H	5.464295	-2.443353	0.980773
H	1.491847	-2.987846	-0.516713
H	3.431988	-3.845642	0.761751

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	1.335548
O1	C14	1.435673
O2	C10	1.208545
O3	C18	1.369118
O3	C21	1.367547
C4	C6	1.518367
C4	C7	1.510746
C4	C5	1.496611
C4	C8	1.508979
C5	C9	1.474153
C5	H27	1.083932
C5	C6	1.531724
C6	H28	1.083752
C6	C10	1.473330
C7	H31	1.092149
C7	H29	1.090883
C7	H30	1.092068
C8	H32	1.092095
C8	H34	1.085741
C8	H33	1.091977
C9	H35	1.082867
C9	C11	1.338574
C11	C13	1.498810
C11	C12	1.500023
C12	H37	1.093563
C12	H36	1.090079
C12	H38	1.093634
C13	H41	1.092890
C13	H39	1.087826
C13	H40	1.093290
C14	H43	1.089217
C14	C15	1.501812
C14	H42	1.090776
C15	C16	1.388246
C15	C17	1.393385
C16	C18	1.388833
C16	H44	1.083077
C17	C19	1.385271
C17	H45	1.083368
C18	C20	1.385279
C19	C20	1.388559
C19	H46	1.082255
C20	H47	1.082759
C21	C23	1.390545
C21	C22	1.388783
C22	H48	1.082960
C22	C24	1.387154
C23	C25	1.387755
C23	H49	1.082739
C24	C26	1.388363
C24	H50	1.082517
C25	H51	1.082729
C25	C26	1.388018
C26	H52	1.081970

Solvation input


CPCM Dielectric	-0.02474862Eh
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	-1117.86658187	Eh
Nuclear Repulsion	2285.96782069	Eh
Electronic Energy	-3403.83440256	Eh
One Electron Energy	-6062.10300892	Eh
Two Electron Energy	2658.26860637	Eh
Potential Energy	-2230.67311752	Eh
Kinetic Energy	1112.80653566	Eh
Virial Ratio	2.00454710
Dispersion correction	-0.025562528	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-24.98922	23.60957	-1.37964
y	-16.33600	16.46728	0.13128
z	10.35412	-10.63578	-0.28167
μ [Debye]			3.59463

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1117.86658187	Eh
Final Single Point Energy	-1117.8921444
CPCM Dielectric	-0.02474862	Eh
Nuclear Repulsion	2285.96782069	Eh
Dispersion correction	-0.025562528	Eh

Report data

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