Phenothrin_RS_CONF258_octanol

Title:	Phenothrin_RS_CONF258_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/462192
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_CONF258_octanol
O	-1.607913	0.889058	-0.923860
O	-3.448039	1.094892	-2.161206
O	3.535056	0.631715	-0.296562
C	-2.648632	-1.989584	-0.468195
C	-2.824220	-1.170509	0.765285
C	-3.354320	-0.646022	-0.567482
C	-3.543422	-3.193572	-0.642656
C	-1.278663	-2.188727	-1.068820
C	-1.675386	-0.586253	1.502742
C	-2.820795	0.517972	-1.300195
C	-1.748891	0.426605	2.368291
C	-0.539344	0.904514	3.112037
C	-3.013557	1.177471	2.648895
C	-0.995803	2.008834	-1.574155
C	0.294306	2.255588	-0.851656
C	1.313367	1.310955	-0.928147
C	0.472905	3.402277	-0.088062
C	2.491758	1.511564	-0.225225
C	1.666066	3.603603	0.593255
C	2.676437	2.657366	0.537741
C	3.295136	-0.715069	-0.262658
C	4.075100	-1.518708	-1.082084
C	2.354866	-1.275882	0.593755
C	3.912214	-2.896330	-1.041891
C	2.195701	-2.653911	0.615391
C	2.969490	-3.469680	-0.199758
H	-3.639525	-1.493155	1.408170
H	-4.428794	-0.718069	-0.693835
H	-3.685013	-3.429280	-1.699479
H	-4.529149	-3.035789	-0.202713
H	-3.103587	-4.070956	-0.163386
H	-0.818290	-3.083521	-0.644357
H	-0.592126	-1.362928	-0.901466
H	-1.353435	-2.342875	-2.147206
H	-0.707801	-1.056038	1.348784
H	-0.309579	1.943676	2.859274
H	0.344330	0.304763	2.891215
H	-0.700612	0.877951	4.193213
H	-2.855777	2.253172	2.532278
H	-3.339228	1.025069	3.682087
H	-3.836560	0.890272	1.995674
H	-1.644750	2.884823	-1.520209
H	-0.824575	1.777353	-2.628368
H	1.184190	0.425241	-1.540050
H	-0.319118	4.138118	-0.024742
H	1.805931	4.498678	1.185170
H	3.603882	2.804257	1.076866
H	4.805441	-1.067712	-1.742334
H	1.754711	-0.651442	1.244170
H	4.522706	-3.521647	-1.680660
H	1.464973	-3.090620	1.284070
H	2.841260	-4.543805	-0.174981

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	C14	1.432292
O1	C10	1.323033
O2	C10	1.211450
O3	C18	1.366636
O3	C21	1.368407
C4	C6	1.520859
C4	C5	1.491036
C4	C7	1.510190
C4	C8	1.509047
C5	C9	1.484930
C5	C6	1.527207
C5	H27	1.087255
C6	H28	1.084274
C6	C10	1.475262
C7	H29	1.092008
C7	H30	1.090918
C7	H31	1.092226
C8	H33	1.086869
C8	H34	1.091911
C8	H32	1.092139
C9	C11	1.334339
C9	H35	1.086564
C11	C13	1.497304
C11	C12	1.498185
C12	H36	1.093864
C12	H37	1.090570
C12	H38	1.093460
C13	H41	1.089273
C13	H39	1.093447
C13	H40	1.093972
C14	H43	1.092825
C14	H42	1.091512
C14	C15	1.499091
C15	C16	1.391642
C15	C17	1.389197
C16	H44	1.084251
C16	C18	1.386704
C17	H45	1.082946
C17	C19	1.388653
C18	C20	1.388915
C19	C20	1.385387
C19	H46	1.082167
C20	H47	1.082768
C21	C22	1.387674
C21	C23	1.389986
C22	H48	1.082924
C22	C24	1.387800
C23	H49	1.083121
C23	C25	1.387359
C24	C26	1.388037
C24	H50	1.082473
C25	H51	1.082502
C25	C26	1.388775
C26	H52	1.082036

Solvation input


CPCM Dielectric	-0.02723972Eh
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	-1117.86336246	Eh
Nuclear Repulsion	2376.66481681	Eh
Electronic Energy	-3494.52817927	Eh
One Electron Energy	-6242.30612212	Eh
Two Electron Energy	2747.77794284	Eh
Potential Energy	-2230.67811549	Eh
Kinetic Energy	1112.81475303	Eh
Virial Ratio	2.00453679
Dispersion correction	-0.030368995	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-13.53140	13.92954	0.39814
y	-9.13285	8.53914	-0.59371
z	10.30636	-9.31673	0.98963
μ [Debye]			3.10305

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1117.86336246	Eh
Final Single Point Energy	-1117.89373146
CPCM Dielectric	-0.02723972	Eh
Nuclear Repulsion	2376.66481681	Eh
Dispersion correction	-0.030368995	Eh

Report data

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