Phenothrin_RS_CONF88_octanol

Title:	Phenothrin_RS_CONF88_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/410039
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_CONF88_octanol
O	-1.680627	0.061136	1.424438
O	-0.400282	-1.728623	1.048338
O	3.602417	0.895559	0.008078
C	-3.933014	-1.435895	0.004626
C	-3.232682	-0.673269	-1.067031
C	-2.425438	-1.565917	-0.126980
C	-4.703404	-2.670769	-0.404273
C	-4.567904	-0.714575	1.168190
C	-3.167842	0.810669	-1.083405
C	-1.408354	-1.092479	0.829922
C	-2.165022	1.539564	-1.579234
C	-2.256485	3.032751	-1.661302
C	-0.889306	0.950151	-2.094868
C	-0.717964	0.617133	2.336354
C	0.329441	1.391046	1.588917
C	1.512391	0.772658	1.201765
C	0.098036	2.716877	1.234484
C	2.430488	1.462353	0.421472
C	1.041353	3.410012	0.490159
C	2.204182	2.784593	0.065453
C	3.639579	-0.434169	-0.317602
C	2.620367	-1.051698	-1.034157
C	4.771574	-1.144533	0.055448
C	2.738126	-2.395006	-1.358145
C	4.882019	-2.484526	-0.288951
C	3.864665	-3.118001	-0.988590
H	-3.303702	-1.115570	-2.058417
H	-2.099550	-2.496780	-0.576810
H	-4.771320	-3.381604	0.421915
H	-4.236082	-3.184424	-1.245629
H	-5.721261	-2.409014	-0.701090
H	-4.536222	-1.330370	2.069128
H	-5.619054	-0.522644	0.942250
H	-4.109964	0.242199	1.403077
H	-4.049836	1.332555	-0.721614
H	-2.224473	3.367170	-2.702095
H	-1.411580	3.510665	-1.159939
H	-3.175113	3.414572	-1.215458
H	-0.032938	1.353847	-1.546858
H	-0.733324	1.219702	-3.143211
H	-0.855470	-0.135723	-2.023502
H	-0.278510	-0.162571	2.959001
H	-1.299100	1.276590	2.979227
H	1.705244	-0.248353	1.502597
H	-0.817512	3.207583	1.541544
H	0.865974	4.443898	0.222064
H	2.931762	3.316816	-0.534563
H	1.740531	-0.499306	-1.340030
H	5.560206	-0.650527	0.609261
H	1.940240	-2.875827	-1.909346
H	5.766579	-3.035831	0.003134
H	3.948809	-4.165655	-1.245731

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	1.326050
O1	C14	1.437861
O2	C10	1.211856
O3	C18	1.365858
O3	C21	1.369535
C4	C6	1.518885
C4	C8	1.509062
C4	C7	1.511824
C4	C5	1.490138
C5	C6	1.527141
C5	H27	1.087897
C5	C9	1.485444
C6	C10	1.474539
C6	H28	1.084000
C7	H31	1.092085
C7	H30	1.090922
C7	H29	1.092010
C8	H32	1.091740
C8	H33	1.092155
C8	H34	1.086415
C9	H35	1.086817
C9	C11	1.335209
C11	C13	1.496909
C11	C12	1.498235
C12	H36	1.093669
C12	H38	1.090157
C12	H37	1.092534
C13	H40	1.093623
C13	H41	1.088743
C13	H39	1.093916
C14	H42	1.090297
C14	C15	1.501553
C14	H43	1.088985
C15	C17	1.391761
C15	C16	1.389842
C16	H44	1.081737
C16	C18	1.388322
C17	C19	1.387192
C17	H45	1.083193
C18	C20	1.387906
C19	C20	1.386973
C19	H46	1.082383
C20	H47	1.082891
C21	C23	1.387514
C21	C22	1.390535
C22	C24	1.386835
C22	H48	1.082962
C23	C25	1.387945
C23	H49	1.082909
C24	C26	1.388662
C24	H50	1.082420
C25	H51	1.082450
C25	C26	1.387730
C26	H52	1.082026

Solvation input


CPCM Dielectric	-0.02516290Eh
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	-1117.86262772	Eh
Nuclear Repulsion	2374.11521921	Eh
Electronic Energy	-3491.97784693	Eh
One Electron Energy	-6238.15687739	Eh
Two Electron Energy	2746.17903047	Eh
Potential Energy	-2230.67575859	Eh
Kinetic Energy	1112.81313087	Eh
Virial Ratio	2.00453760
Dispersion correction	-0.030481123	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-23.76893	22.49706	-1.27187
y	0.66676	-0.06441	0.60235
z	-7.03099	6.81720	-0.21379
μ [Debye]			3.61810

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1117.86262772	Eh
Final Single Point Energy	-1117.89310884
CPCM Dielectric	-0.0251629	Eh
Nuclear Repulsion	2374.11521921	Eh
Dispersion correction	-0.030481123	Eh

Report data

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