Phenothrin_RS_CONF375_octanol

Title:	Phenothrin_RS_CONF375_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/462246
Program:	Orca 5.0.2 - RELEASE
Author:	Alcamí, Manuel
Formula:	C23H26O3
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

52
Phenothrin_RS_CONF375_octanol
O	-1.776770	1.755158	-1.213300
O	-1.526379	1.487827	0.987244
O	2.743083	-0.265901	-2.005150
C	-2.430831	-1.446920	0.304449
C	-3.680209	-0.755734	0.755056
C	-2.794894	-0.101418	-0.302885
C	-2.592007	-2.627103	-0.623324
C	-1.250846	-1.591653	1.232573
C	-3.865172	-0.208050	2.112439
C	-1.983088	1.103646	-0.062505
C	-4.978730	-0.311603	2.847567
C	-5.045398	0.296223	4.217278
C	-6.241425	-0.997128	2.419179
C	-0.883919	2.864516	-1.192151
C	0.550221	2.446730	-1.014123
C	1.013273	1.250117	-1.550708
C	1.432721	3.279774	-0.337086
C	2.347533	0.899477	-1.410387
C	2.768583	2.924150	-0.215316
C	3.239605	1.734481	-0.748249
C	3.648159	-1.080329	-1.381484
C	4.628631	-1.662634	-2.171897
C	3.565535	-1.371016	-0.024686
C	5.532738	-2.546097	-1.599444
C	4.482670	-2.248321	0.535710
C	5.468956	-2.837967	-0.244017
H	-4.583979	-1.153468	0.307501
H	-3.187060	-0.154444	-1.311848
H	-2.738925	-3.546585	-0.052676
H	-1.702800	-2.760745	-1.243234
H	-3.447505	-2.510854	-1.290022
H	-1.136258	-0.778534	1.943533
H	-0.322504	-1.666157	0.662126
H	-1.354982	-2.513988	1.807456
H	-3.028322	0.318251	2.554230
H	-4.127904	0.821992	4.481805
H	-5.228591	-0.466643	4.978938
H	-5.872829	1.007602	4.290355
H	-6.596685	-1.666794	3.205318
H	-6.142429	-1.587214	1.511135
H	-7.039865	-0.269359	2.254633
H	-1.174374	3.589087	-0.428502
H	-1.018122	3.342326	-2.163613
H	0.348085	0.579373	-2.081782
H	1.077451	4.205916	0.097776
H	3.454584	3.579185	0.306005
H	4.284453	1.468579	-0.649364
H	4.678932	-1.428251	-3.227948
H	2.794618	-0.925171	0.591757
H	6.296434	-2.999239	-2.218426
H	4.418237	-2.475863	1.592015
H	6.179403	-3.521850	0.201352

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	1.338419
O1	C14	1.424186
O2	C10	1.207539
O3	C18	1.366861
O3	C21	1.367997
C4	C5	1.497241
C4	C7	1.509825
C4	C8	1.508220
C4	C6	1.520451
C5	H27	1.084112
C5	C9	1.475350
C5	C6	1.526811
C6	C10	1.472749
C6	H28	1.083795
C7	H30	1.092171
C7	H31	1.090815
C7	H29	1.092095
C8	H32	1.086166
C8	H34	1.091804
C8	H33	1.092144
C9	C11	1.338338
C9	H35	1.082816
C11	C12	1.500002
C11	C13	1.499286
C12	H36	1.090047
C12	H38	1.093637
C12	H37	1.093458
C13	H40	1.087449
C13	H39	1.092097
C13	H41	1.092808
C14	C15	1.504326
C14	H43	1.090895
C14	H42	1.092029
C15	C16	1.390764
C15	C17	1.389657
C16	C18	1.386682
C16	H44	1.083703
C17	C19	1.387740
C17	H45	1.083079
C18	C20	1.389766
C19	C20	1.386071
C19	H46	1.082333
C20	H47	1.082677
C21	C23	1.390045
C21	C22	1.387500
C22	H48	1.082917
C22	C24	1.387667
C23	H49	1.083094
C23	C25	1.387388
C24	C26	1.387962
C24	H50	1.082455
C25	H51	1.082454
C25	C26	1.388674
C26	H52	1.082028

Solvation input


CPCM Dielectric	-0.02532690Eh
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	-1117.86737777	Eh
Nuclear Repulsion	2231.42754825	Eh
Electronic Energy	-3349.29492602	Eh
One Electron Energy	-5952.82480238	Eh
Two Electron Energy	2603.52987637	Eh
Potential Energy	-2230.67090403	Eh
Kinetic Energy	1112.80352627	Eh
Virial Ratio	2.00455054
Dispersion correction	-0.024037837	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-23.68475	23.48270	-0.20205
y	-10.76753	10.40404	-0.36350
z	15.15043	-15.41715	-0.26672
μ [Debye]			1.25580

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1117.86737777	Eh
Final Single Point Energy	-1117.8914156
CPCM Dielectric	-0.0253269	Eh
Nuclear Repulsion	2231.42754825	Eh
Dispersion correction	-0.024037837	Eh

Report data

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