Phenothrin_RR_CONF44_octanol

Title:	Phenothrin_RR_CONF44_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/410552
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_RR_CONF44_octanol
O	0.674588	-2.079850	-1.519642
O	0.132076	-2.913548	0.479876
O	2.674165	2.184992	0.516759
C	-2.808866	-2.527490	-0.545662
C	-2.421633	-1.375051	0.324853
C	-1.519034	-1.783844	-0.837042
C	-3.895478	-2.356997	-1.581207
C	-2.783783	-3.915144	0.047796
C	-3.112091	-0.072000	0.302422
C	-0.186154	-2.330588	-0.529593
C	-3.123526	0.837203	1.284727
C	-3.905947	2.108520	1.142123
C	-2.389813	0.707272	2.584366
C	2.056935	-2.352946	-1.272321
C	2.619174	-1.409361	-0.245412
C	2.389804	-0.043205	-0.383912
C	3.341206	-1.884183	0.840576
C	2.851473	0.834198	0.586183
C	3.831638	-0.992331	1.785198
C	3.579300	0.364458	1.673886
C	1.615108	2.735883	-0.152128
C	0.321248	2.236563	-0.050046
C	1.875690	3.874894	-0.901209
C	-0.705907	2.879920	-0.725358
C	0.834662	4.518475	-1.554829
C	-0.457880	4.020076	-1.477976
H	-2.028248	-1.674876	1.290037
H	-1.549983	-1.143536	-1.711573
H	-3.846097	-1.400636	-2.100473
H	-4.883334	-2.437783	-1.122829
H	-3.818649	-3.139053	-2.339174
H	-2.523366	-4.661017	-0.706199
H	-3.777014	-4.166174	0.426061
H	-2.086785	-4.017104	0.876366
H	-3.670947	0.162391	-0.598558
H	-4.664146	2.188809	1.926151
H	-4.413310	2.178707	0.180087
H	-3.261109	2.984455	1.250227
H	-1.745883	1.575938	2.743778
H	-1.764990	-0.180539	2.654925
H	-3.088994	0.689199	3.424687
H	2.539879	-2.211164	-2.239569
H	2.206156	-3.392952	-0.975599
H	1.843629	0.325575	-1.243545
H	3.512331	-2.947254	0.954939
H	4.395093	-1.359537	2.633186
H	3.941942	1.058371	2.421868
H	0.106931	1.354721	0.541377
H	2.886954	4.256714	-0.966014
H	-1.709477	2.480602	-0.658137
H	1.041319	5.409140	-2.134028
H	-1.266975	4.516036	-1.997779

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	1.335643
O1	C14	1.430606
O2	C10	1.208363
O3	C18	1.364149
O3	C21	1.368390
C4	C5	1.495280
C4	C8	1.509439
C4	C6	1.517095
C4	C7	1.510678
C5	H27	1.084540
C5	C6	1.527022
C5	C9	1.474848
C6	H28	1.084323
C6	C10	1.473100
C7	H31	1.091800
C7	H29	1.089359
C7	H30	1.092015
C8	H32	1.092086
C8	H33	1.092066
C8	H34	1.087534
C9	H35	1.085829
C9	C11	1.338545
C11	C13	1.498092
C11	C12	1.499588
C12	H38	1.093053
C12	H37	1.089888
C12	H36	1.093623
C13	H40	1.087930
C13	H41	1.093307
C13	H39	1.092995
C14	C15	1.503665
C14	H43	1.091752
C14	H42	1.090370
C15	C17	1.387860
C15	C16	1.392184
C16	H44	1.083178
C16	C18	1.387104
C17	H45	1.082812
C17	C19	1.388609
C18	C20	1.390498
C19	H46	1.082315
C19	C20	1.384536
C20	H47	1.082821
C21	C22	1.390617
C21	C23	1.387938
C22	C24	1.387444
C22	H48	1.083217
C23	H49	1.082886
C23	C25	1.387500
C24	C26	1.388491
C24	H50	1.082186
C25	H51	1.082341
C25	C26	1.387434
C26	H52	1.082038

Solvation input


CPCM Dielectric	-0.02447906Eh
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	-1117.86925984	Eh
Nuclear Repulsion	2336.60124687	Eh
Electronic Energy	-3454.47050671	Eh
One Electron Energy	-6162.73401286	Eh
Two Electron Energy	2708.26350615	Eh
Potential Energy	-2230.67445002	Eh
Kinetic Energy	1112.80519018	Eh
Virial Ratio	2.00455072
Dispersion correction	-0.027435946	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-26.13733	25.42632	-0.71101
y	-3.40264	3.73350	0.33086
z	2.50749	-3.30325	-0.79576
μ [Debye]			2.83981

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1117.86925984	Eh
Final Single Point Energy	-1117.89669579
CPCM Dielectric	-0.02447906	Eh
Nuclear Repulsion	2336.60124687	Eh
Dispersion correction	-0.027435946	Eh

Report data

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