Phenothrin_RS_CONF316_octanol

Title:	Phenothrin_RS_CONF316_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/462225
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_CONF316_octanol
O	-1.662858	2.027172	0.396658
O	-0.667856	0.061284	0.770941
O	3.564158	0.873398	-1.562886
C	-3.161320	-1.138557	-0.669092
C	-3.518264	-1.114564	0.775742
C	-2.975682	0.151470	0.113836
C	-4.293125	-1.105809	-1.669047
C	-1.975055	-1.935877	-1.150885
C	-2.756833	-1.874000	1.799483
C	-1.651409	0.691338	0.462704
C	-2.600878	-1.500124	3.071427
C	-1.844227	-2.346331	4.048256
C	-3.127286	-0.210224	3.619838
C	-0.429198	2.723125	0.613267
C	0.477616	2.581703	-0.575546
C	1.633063	1.819159	-0.486680
C	0.134949	3.174572	-1.788633
C	2.419936	1.621614	-1.613842
C	0.941619	2.993005	-2.900391
C	2.081686	2.204008	-2.824856
C	3.553021	-0.321309	-0.895231
C	4.714956	-0.678980	-0.225299
C	2.454694	-1.174322	-0.912002
C	4.777198	-1.899421	0.432001
C	2.528994	-2.386790	-0.241781
C	3.684897	-2.755686	0.433476
H	-4.582531	-1.029257	0.982498
H	-3.716340	0.916522	-0.088076
H	-4.641687	-2.117293	-1.888630
H	-3.972944	-0.653611	-2.609988
H	-5.146789	-0.535686	-1.299920
H	-1.544926	-1.484908	-2.047549
H	-2.300162	-2.943781	-1.417762
H	-1.180943	-2.035615	-0.416051
H	-2.323658	-2.819057	1.483879
H	-0.996526	-1.796051	4.465629
H	-1.459814	-3.258796	3.592311
H	-2.473458	-2.631853	4.895531
H	-3.710386	-0.382076	4.528296
H	-3.758355	0.331879	2.917654
H	-2.303154	0.449909	3.905534
H	0.055210	2.380931	1.529393
H	-0.724757	3.761767	0.758122
H	1.905242	1.365515	0.458572
H	-0.761467	3.778198	-1.864652
H	0.677029	3.456291	-3.842057
H	2.702894	2.042759	-3.696906
H	5.562990	-0.005500	-0.220260
H	1.547866	-0.906447	-1.439677
H	5.684703	-2.174872	0.953814
H	1.672240	-3.048438	-0.253348
H	3.733540	-3.702878	0.954209

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	1.337515
O1	C14	1.432895
O2	C10	1.208037
O3	C18	1.368089
O3	C21	1.368653
C4	C5	1.488466
C4	C8	1.508333
C4	C6	1.520397
C4	C7	1.510617
C5	H27	1.087515
C5	C6	1.528187
C5	C9	1.484778
C6	C10	1.472028
C6	H28	1.083811
C7	H30	1.091956
C7	H31	1.090888
C7	H29	1.092159
C8	H32	1.091966
C8	H34	1.086528
C8	H33	1.092149
C9	H35	1.086453
C9	C11	1.334896
C11	C12	1.497592
C11	C13	1.497231
C12	H36	1.093437
C12	H37	1.090070
C12	H38	1.093311
C13	H39	1.093085
C13	H41	1.093888
C13	H40	1.088663
C14	C15	1.501862
C14	H42	1.091345
C14	H43	1.089548
C15	C16	1.387238
C15	C17	1.393016
C16	H44	1.083225
C16	C18	1.388772
C17	H45	1.083377
C17	C19	1.385528
C18	C20	1.385695
C19	C20	1.388515
C19	H46	1.082302
C20	H47	1.082761
C21	C22	1.388103
C21	C23	1.390768
C22	H48	1.082942
C22	C24	1.387586
C23	C25	1.387370
C23	H49	1.082837
C24	H50	1.082464
C24	C26	1.387917
C25	H51	1.082561
C25	C26	1.388585
C26	H52	1.081990

Solvation input


CPCM Dielectric	-0.02559000Eh
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	-1117.86575205	Eh
Nuclear Repulsion	2318.09938070	Eh
Electronic Energy	-3435.96513275	Eh
One Electron Energy	-6126.66468590	Eh
Two Electron Energy	2690.69955315	Eh
Potential Energy	-2230.68190843	Eh
Kinetic Energy	1112.81615638	Eh
Virial Ratio	2.00453767
Dispersion correction	-0.026548792	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-21.39571	20.16159	-1.23412
y	-12.50103	12.82983	0.32880
z	9.89809	-9.79228	0.10581
μ [Debye]			3.25743

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1117.86575205	Eh
Final Single Point Energy	-1117.89230084
CPCM Dielectric	-0.02559	Eh
Nuclear Repulsion	2318.0993807	Eh
Dispersion correction	-0.026548792	Eh

Report data

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