Phenothrin_RS_CONF38_octanol

Title:	Phenothrin_RS_CONF38_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/405973
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_CONF38_octanol
O	-2.301307	1.766147	-1.371134
O	-2.260309	-0.457570	-1.592342
O	2.496783	-0.760109	-0.342184
C	-4.887267	-0.476269	0.062104
C	-3.795367	-0.419672	1.073147
C	-3.813664	0.582667	-0.090311
C	-6.236735	0.061921	0.478815
C	-4.997749	-1.635303	-0.897354
C	-2.753416	-1.470426	1.188073
C	-2.737329	0.532923	-1.092323
C	-1.530631	-1.276924	1.689328
C	-0.547332	-2.400861	1.804581
C	-1.038765	0.055522	2.165736
C	-1.124200	1.900544	-2.180300
C	0.103491	1.776697	-1.323490
C	0.805178	0.579684	-1.251423
C	0.519354	2.862681	-0.557235
C	1.904542	0.468149	-0.409747
C	1.621968	2.742906	0.273233
C	2.320577	1.546785	0.360119
C	3.834205	-0.856962	-0.059159
C	4.781054	-0.192222	-0.828720
C	4.219852	-1.687406	0.981766
C	6.127244	-0.367453	-0.545233
C	5.571357	-1.860874	1.249149
C	6.528185	-1.200867	0.491520
H	-4.060720	0.056566	2.013602
H	-4.112853	1.588816	0.179602
H	-6.147184	0.894555	1.178077
H	-6.825796	-0.717428	0.966775
H	-6.803757	0.413165	-0.385732
H	-5.494141	-1.323301	-1.818341
H	-5.610497	-2.419995	-0.448302
H	-4.045380	-2.079398	-1.171276
H	-3.023683	-2.470908	0.863314
H	0.343126	-2.199802	1.202302
H	-0.967385	-3.351830	1.476608
H	-0.201462	-2.521941	2.834917
H	-0.987184	0.081128	3.258291
H	-1.666400	0.886360	1.846306
H	-0.024394	0.245837	1.807652
H	-1.193881	2.898157	-2.611981
H	-1.123520	1.179498	-2.998208
H	0.500300	-0.274083	-1.843897
H	-0.015961	3.802590	-0.614763
H	1.944674	3.587497	0.868249
H	3.170923	1.465961	1.025254
H	4.473445	0.448928	-1.645826
H	3.469873	-2.197210	1.573702
H	6.866936	0.146014	-1.145931
H	5.873326	-2.510731	2.060352
H	7.580371	-1.336401	0.704722

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	1.337420
O1	C14	1.434710
O2	C10	1.207743
O3	C21	1.370468
O3	C18	1.365259
C4	C8	1.508683
C4	C5	1.489180
C4	C6	1.515651
C4	C7	1.511410
C5	H27	1.087047
C5	C9	1.484235
C5	C6	1.535791
C6	H28	1.083837
C6	C10	1.471394
C7	H29	1.090993
C7	H31	1.091938
C7	H30	1.092009
C8	H32	1.091773
C8	H33	1.092176
C8	H34	1.085938
C9	H35	1.086037
C9	C11	1.335628
C11	C12	1.497797
C11	C13	1.498102
C12	H36	1.093654
C12	H38	1.093562
C12	H37	1.090116
C13	H40	1.089152
C13	H39	1.094072
C13	H41	1.092425
C14	H42	1.089236
C14	H43	1.090358
C14	C15	1.502227
C15	C16	1.389388
C15	C17	1.392641
C16	C18	1.389050
C16	H44	1.083002
C17	H45	1.083190
C17	C19	1.385562
C18	C20	1.388969
C19	H46	1.082366
C19	C20	1.387915
C20	H47	1.082601
C21	C22	1.389470
C21	C23	1.386321
C22	H48	1.083217
C22	C24	1.386830
C23	H49	1.082939
C23	C25	1.388579
C24	C26	1.389313
C24	H50	1.082419
C25	H51	1.082381
C25	C26	1.387491
C26	H52	1.082091

Solvation input


CPCM Dielectric	-0.02460502Eh
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	-1117.86594769	Eh
Nuclear Repulsion	2301.24077245	Eh
Electronic Energy	-3419.10672015	Eh
One Electron Energy	-6092.83186139	Eh
Two Electron Energy	2673.72514125	Eh
Potential Energy	-2230.67270004	Eh
Kinetic Energy	1112.80675235	Eh
Virial Ratio	2.00454634
Dispersion correction	-0.027913815	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-17.50203	17.86964	0.36761
y	-4.94226	6.10064	1.15838
z	9.43948	-8.71126	0.72822
μ [Debye]			3.60118

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1117.86594769	Eh
Final Single Point Energy	-1117.89386151
CPCM Dielectric	-0.02460502	Eh
Nuclear Repulsion	2301.24077245	Eh
Dispersion correction	-0.027913815	Eh

Report data

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