Phenothrin_RS_CONF3_octanol

Title:	Phenothrin_RS_CONF3_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/406006
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_CONF3_octanol
O	-2.024413	1.390886	-1.677948
O	-1.017914	-0.565960	-1.294316
O	3.409489	0.980772	0.008510
C	-3.723824	-1.584491	-0.226030
C	-3.183078	-0.789934	0.912600
C	-3.242321	-0.173616	-0.493136
C	-5.225274	-1.750354	-0.287644
C	-2.988510	-2.792117	-0.755137
C	-1.899548	-1.101988	1.589582
C	-1.984184	0.150148	-1.182925
C	-1.215796	-0.236940	2.344755
C	0.025819	-0.641605	3.078788
C	-1.614768	1.194462	2.524812
C	-0.834717	1.908114	-2.289270
C	0.204339	2.236529	-1.254946
C	1.352129	1.463425	-1.149003
C	-0.001137	3.290901	-0.368822
C	2.264564	1.713894	-0.132764
C	0.932799	3.554293	0.621250
C	2.062169	2.758771	0.756853
C	3.392635	-0.379492	-0.127586
C	4.575152	-0.971238	-0.553994
C	2.287012	-1.161842	0.187104
C	4.649281	-2.351656	-0.665177
C	2.373773	-2.541010	0.059650
C	3.549368	-3.144015	-0.365089
H	-3.935514	-0.356682	1.566042
H	-4.020192	0.569040	-0.628340
H	-5.541740	-2.604895	0.314077
H	-5.559212	-1.924411	-1.312656
H	-5.750281	-0.870422	0.087053
H	-3.187331	-2.926546	-1.820084
H	-3.349878	-3.685856	-0.242009
H	-1.911242	-2.754789	-0.624848
H	-1.522544	-2.116382	1.498768
H	0.870889	-0.002561	2.809906
H	0.306656	-1.676329	2.882180
H	-0.109339	-0.530712	4.158508
H	-0.819979	1.856065	2.170176
H	-1.759145	1.429222	3.582947
H	-2.526891	1.462792	1.994541
H	-1.165617	2.806846	-2.808494
H	-0.448983	1.212152	-3.036321
H	1.518861	0.654367	-1.849131
H	-0.889671	3.905102	-0.451174
H	0.775551	4.376161	1.307689
H	2.782775	2.949526	1.542281
H	5.431189	-0.352430	-0.793055
H	1.361422	-0.715488	0.525474
H	5.573475	-2.807313	-0.996805
H	1.508188	-3.144886	0.301204
H	3.608095	-4.220199	-0.460416

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	1.336449
O1	C14	1.434091
O2	C10	1.207848
O3	C21	1.367159
O3	C18	1.366850
C4	C5	1.490035
C4	C8	1.509636
C4	C7	1.511840
C4	C6	1.514516
C5	H27	1.086671
C5	C9	1.484295
C5	C6	1.536051
C6	C10	1.470898
C6	H28	1.083929
C7	H30	1.091998
C7	H29	1.091998
C7	H31	1.091014
C8	H33	1.092088
C8	H34	1.085760
C8	H32	1.091656
C9	H35	1.085990
C9	C11	1.336455
C11	C13	1.496834
C11	C12	1.498054
C12	H37	1.090036
C12	H38	1.093783
C12	H36	1.093077
C13	H39	1.093240
C13	H41	1.088649
C13	H40	1.093438
C14	H43	1.091439
C14	H42	1.089407
C14	C15	1.502438
C15	C17	1.392529
C15	C16	1.387925
C16	H44	1.082845
C16	C18	1.388529
C17	C19	1.386310
C17	H45	1.083290
C18	C20	1.387137
C19	C20	1.388063
C19	H46	1.082309
C20	H47	1.082847
C21	C23	1.390505
C21	C22	1.389364
C22	C24	1.386871
C22	H48	1.082993
C23	H49	1.081870
C23	C25	1.387759
C24	H50	1.082467
C24	C26	1.388414
C25	C26	1.387819
C25	H51	1.082706
C26	H52	1.081993

Solvation input


CPCM Dielectric	-0.02407915Eh
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	-1117.86519802	Eh
Nuclear Repulsion	2382.42685705	Eh
Electronic Energy	-3500.29205508	Eh
One Electron Energy	-6255.17837603	Eh
Two Electron Energy	2754.88632096	Eh
Potential Energy	-2230.67550152	Eh
Kinetic Energy	1112.81030349	Eh
Virial Ratio	2.00454246
Dispersion correction	-0.030118622	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-18.15676	17.01788	-1.13888
y	-9.07500	9.57452	0.49952
z	9.83372	-9.58295	0.25076
μ [Debye]			3.22462

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1117.86519802	Eh
Final Single Point Energy	-1117.89531665
CPCM Dielectric	-0.02407915	Eh
Nuclear Repulsion	2382.42685705	Eh
Dispersion correction	-0.030118622	Eh

Report data

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