Phenothrin_RS_CONF104_octanol

Title:	Phenothrin_RS_CONF104_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/410235
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_CONF104_octanol
O	-2.175998	2.311767	0.079895
O	-2.650301	0.854260	-1.540361
O	2.233537	-0.014665	0.638726
C	-4.629641	-0.481505	0.431504
C	-3.301812	-0.944186	0.934332
C	-3.552019	0.552257	0.667043
C	-5.751194	-0.450529	1.444571
C	-5.120642	-0.835451	-0.950585
C	-2.348757	-1.727529	0.120843
C	-2.778923	1.215445	-0.395475
C	-1.181813	-2.215547	0.556741
C	-0.295375	-3.012799	-0.351047
C	-0.635638	-2.012610	1.936462
C	-1.278573	2.992829	-0.796098
C	-0.051196	2.180789	-1.105556
C	0.591169	1.469854	-0.098730
C	0.462702	2.155066	-2.396158
C	1.721628	0.719829	-0.390605
C	1.604374	1.416982	-2.672584
C	2.238719	0.684791	-1.680299
C	3.561426	-0.328126	0.714336
C	3.879280	-1.611421	1.136529
C	4.561970	0.602792	0.461731
C	5.209429	-1.962833	1.314343
C	5.888624	0.232215	0.630478
C	6.219642	-1.046468	1.057855
H	-3.271372	-1.157566	1.997448
H	-3.667434	1.152242	1.562125
H	-6.502117	0.294691	1.174788
H	-5.391951	-0.212786	2.446997
H	-6.249311	-1.420906	1.494201
H	-5.632533	-1.799192	-0.916009
H	-4.342723	-0.905256	-1.703294
H	-5.844253	-0.095100	-1.296090
H	-2.626465	-1.937428	-0.906295
H	0.663435	-2.507707	-0.499383
H	-0.743636	-3.172056	-1.331864
H	-0.065363	-3.991500	0.078587
H	0.337317	-1.518078	1.890342
H	-0.466279	-2.972963	2.431058
H	-1.274758	-1.413074	2.581638
H	-1.009832	3.902395	-0.256683
H	-1.784173	3.293001	-1.716578
H	0.213621	1.477649	0.917047
H	-0.035019	2.701334	-3.187878
H	1.996530	1.389293	-3.680969
H	3.110172	0.089994	-1.921107
H	3.090087	-2.326146	1.334575
H	4.317458	1.609147	0.145898
H	5.453240	-2.962744	1.649303
H	6.668000	0.957204	0.433954
H	7.256410	-1.325541	1.191539

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	1.338438
O1	C14	1.427088
O2	C10	1.207378
O3	C21	1.366479
O3	C18	1.364205
C4	C6	1.511758
C4	C7	1.511670
C4	C8	1.508817
C4	C5	1.493332
C5	H27	1.084746
C5	C9	1.477736
C5	C6	1.540581
C6	H28	1.083732
C6	C10	1.471883
C7	H30	1.091071
C7	H29	1.091797
C7	H31	1.091886
C8	H33	1.084713
C8	H32	1.091799
C8	H34	1.091378
C9	C11	1.337882
C9	H35	1.084524
C11	C12	1.498487
C11	C13	1.497705
C12	H36	1.093818
C12	H38	1.093319
C12	H37	1.090093
C13	H41	1.088196
C13	H40	1.093428
C13	H39	1.092397
C14	H43	1.092254
C14	H42	1.091101
C14	C15	1.503871
C15	C17	1.389391
C15	C16	1.389878
C16	C18	1.387684
C16	H44	1.083700
C17	C19	1.387297
C17	H45	1.083031
C18	C20	1.389936
C19	H46	1.082309
C19	C20	1.386768
C20	H47	1.082221
C21	C22	1.387849
C21	C23	1.389786
C22	C24	1.387229
C22	H48	1.082996
C23	C25	1.387737
C23	H49	1.082722
C24	H50	1.082342
C24	C26	1.387819
C25	H51	1.082431
C25	C26	1.388256
C26	H52	1.081962

Solvation input


CPCM Dielectric	-0.02607030Eh
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	-1117.86657305	Eh
Nuclear Repulsion	2308.61724706	Eh
Electronic Energy	-3426.48382011	Eh
One Electron Energy	-6107.55083051	Eh
Two Electron Energy	2681.06701039	Eh
Potential Energy	-2230.67730767	Eh
Kinetic Energy	1112.81073463	Eh
Virial Ratio	2.00454330
Dispersion correction	-0.027241183	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-15.05813	15.59538	0.53725
y	-12.60717	12.84778	0.24061
z	3.82386	-3.15432	0.66954
μ [Debye]			2.26607

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1117.86657305	Eh
Final Single Point Energy	-1117.89381423
CPCM Dielectric	-0.0260703	Eh
Nuclear Repulsion	2308.61724706	Eh
Dispersion correction	-0.027241183	Eh

Report data

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