Phenothrin_RS_CONF275_octanol

Title:	Phenothrin_RS_CONF275_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/416980
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_CONF275_octanol
O	-1.254051	1.098725	-1.258270
O	-1.449721	1.045442	0.964370
O	3.854423	0.599430	-0.785868
C	-1.891338	-2.026959	0.561287
C	-3.248367	-1.418627	0.498155
C	-2.123671	-0.842321	-0.361538
C	-1.683115	-3.344371	-0.147583
C	-1.048601	-1.890950	1.804140
C	-3.849076	-0.689807	1.644347
C	-1.583944	0.502315	-0.105117
C	-4.670812	0.357555	1.547223
C	-5.272120	0.995201	2.762138
C	-5.042313	0.995572	0.244786
C	-0.699107	2.410338	-1.180306
C	0.681528	2.424700	-0.584642
C	1.614970	1.466924	-0.965294
C	1.041724	3.416346	0.320226
C	2.891142	1.497846	-0.420489
C	2.330077	3.454774	0.833070
C	3.259769	2.490661	0.476461
C	3.554047	-0.727282	-0.919343
C	4.229928	-1.424476	-1.911939
C	2.666724	-1.383158	-0.073461
C	4.017293	-2.787536	-2.056663
C	2.458320	-2.745299	-0.236537
C	3.127433	-3.453790	-1.225511
H	-3.967108	-1.967696	-0.105999
H	-2.181989	-1.090479	-1.414868
H	-0.642690	-3.462944	-0.457727
H	-2.306871	-3.432410	-1.038133
H	-1.930015	-4.178540	0.512690
H	-1.222007	-0.973550	2.359805
H	0.013529	-1.929549	1.552491
H	-1.254195	-2.726171	2.476980
H	-3.624737	-1.077341	2.634509
H	-6.364305	0.971823	2.720095
H	-4.989100	2.049125	2.831721
H	-4.961065	0.503101	3.683770
H	-4.696199	2.032644	0.212807
H	-6.128599	1.032014	0.126856
H	-4.632598	0.480428	-0.622198
H	-1.363820	3.080639	-0.630718
H	-0.669742	2.754666	-2.214749
H	1.348996	0.699585	-1.683051
H	0.314209	4.157790	0.626566
H	2.608787	4.229390	1.535691
H	4.261140	2.505224	0.887948
H	4.921117	-0.901792	-2.561523
H	2.145237	-0.847829	0.710289
H	4.547430	-3.327557	-2.830616
H	1.770801	-3.256281	0.425586
H	2.959724	-4.516192	-1.343608

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	C14	1.426313
O1	C10	1.339513
O2	C10	1.206982
O3	C21	1.366823
O3	C18	1.366954
C4	C8	1.507776
C4	C6	1.519524
C4	C7	1.510440
C4	C5	1.488483
C5	H27	1.087689
C5	C6	1.528444
C5	C9	1.485189
C6	H28	1.083738
C6	C10	1.471429
C7	H31	1.092135
C7	H30	1.090826
C7	H29	1.092123
C8	H34	1.092052
C8	H32	1.086488
C8	H33	1.092217
C9	C11	1.334785
C9	H35	1.086707
C11	C13	1.497138
C11	C12	1.498059
C12	H37	1.093480
C12	H36	1.093244
C12	H38	1.090102
C13	H40	1.093276
C13	H41	1.088532
C13	H39	1.093771
C14	C15	1.503720
C14	H43	1.090640
C14	H42	1.092334
C15	C17	1.389924
C15	C16	1.390520
C16	C18	1.387942
C16	H44	1.083848
C17	H45	1.082987
C17	C19	1.387206
C18	C20	1.387835
C19	H46	1.082306
C19	C20	1.386005
C20	H47	1.082718
C21	C22	1.388575
C21	C23	1.390335
C22	H48	1.083005
C22	C24	1.387116
C23	H49	1.082954
C23	C25	1.387607
C24	C26	1.388005
C24	H50	1.082438
C25	H51	1.082678
C25	C26	1.388431
C26	H52	1.082022

Solvation input


CPCM Dielectric	-0.02663139Eh
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	-1117.86577397	Eh
Nuclear Repulsion	2320.86323562	Eh
Electronic Energy	-3438.72900959	Eh
One Electron Energy	-6131.67037960	Eh
Two Electron Energy	2692.94137001	Eh
Potential Energy	-2230.67536023	Eh
Kinetic Energy	1112.80958626	Eh
Virial Ratio	2.00454362
Dispersion correction	-0.027326056	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-24.50694	23.73403	-0.77291
y	-8.71772	8.26553	-0.45219
z	8.05260	-8.76004	-0.70744
μ [Debye]			2.90070

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1117.86577397	Eh
Final Single Point Energy	-1117.89310003
CPCM Dielectric	-0.02663139	Eh
Nuclear Repulsion	2320.86323562	Eh
Dispersion correction	-0.027326056	Eh

Report data

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