Phenothrin_RS_CONF396_octanol

Title:	Phenothrin_RS_CONF396_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/405969
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_CONF396_octanol
O	-1.773044	1.578709	-1.502560
O	-1.811216	1.878061	0.708265
O	2.426351	-0.975476	-0.887004
C	-2.569760	-1.200568	0.503849
C	-3.840862	-0.481228	0.842585
C	-2.976695	0.026154	-0.301355
C	-2.685949	-2.516809	-0.225843
C	-1.391124	-1.152747	1.443442
C	-4.052941	0.251654	2.106761
C	-2.155185	1.248490	-0.262722
C	-5.144398	0.158946	2.875286
C	-5.264448	0.968052	4.132380
C	-6.336619	-0.701539	2.576448
C	-0.773567	2.585368	-1.635373
C	0.566192	2.118298	-1.133686
C	0.942349	0.786905	-1.266076
C	1.450642	3.025044	-0.561313
C	2.178192	0.363562	-0.797843
C	2.691616	2.593985	-0.115681
C	3.066246	1.262597	-0.219404
C	3.707537	-1.439199	-1.021489
C	4.565761	-0.941911	-1.994770
C	4.101387	-2.478557	-0.192000
C	5.831095	-1.494965	-2.126678
C	5.366074	-3.030459	-0.343019
C	6.237377	-2.538197	-1.304183
H	-4.729896	-0.971461	0.461567
H	-3.358010	-0.196580	-1.291409
H	-2.784360	-3.341726	0.483140
H	-1.798143	-2.707335	-0.832829
H	-3.553291	-2.542369	-0.886837
H	-1.483850	-1.949715	2.184089
H	-1.289752	-0.217642	1.988024
H	-0.458835	-1.321649	0.899648
H	-3.264912	0.915010	2.439519
H	-6.165912	1.587334	4.116039
H	-4.409503	1.627039	4.284513
H	-5.352869	0.321827	5.009931
H	-6.141503	-1.489681	1.851495
H	-7.167966	-0.101046	2.196095
H	-6.697306	-1.182750	3.488261
H	-1.073885	3.509614	-1.137257
H	-0.730216	2.789804	-2.705992
H	0.280159	0.059043	-1.719937
H	1.165619	4.063908	-0.449292
H	3.374323	3.300208	0.338910
H	4.026319	0.938586	0.161117
H	4.253041	-0.135992	-2.647509
H	3.419508	-2.857023	0.559351
H	6.501133	-1.108511	-2.883936
H	5.670950	-3.844823	0.301547
H	7.223983	-2.968053	-1.416921

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	1.338759
O1	C14	1.424765
O2	C10	1.207266
O3	C21	1.369147
O3	C18	1.364755
C4	C5	1.499297
C4	C7	1.509450
C4	C8	1.508080
C4	C6	1.522759
C5	H27	1.084382
C5	C6	1.520796
C5	C9	1.476562
C6	H28	1.084075
C6	C10	1.473254
C7	H30	1.092214
C7	H31	1.090802
C7	H29	1.092167
C8	H32	1.091931
C8	H33	1.086861
C8	H34	1.092430
C9	H35	1.082478
C9	C11	1.338097
C11	C12	1.499783
C11	C13	1.500376
C12	H37	1.090110
C12	H36	1.093807
C12	H38	1.093399
C13	H41	1.092274
C13	H39	1.088483
C13	H40	1.093800
C14	H42	1.092035
C14	C15	1.504925
C14	H43	1.090825
C15	C17	1.389982
C15	C16	1.389830
C16	C18	1.387721
C16	H44	1.083637
C17	H45	1.083063
C17	C19	1.387233
C18	C20	1.389783
C19	C20	1.386975
C19	H46	1.082355
C20	H47	1.082368
C21	C22	1.389647
C21	C23	1.386880
C22	H48	1.083221
C22	C24	1.387205
C23	C25	1.388105
C23	H49	1.082924
C24	C26	1.389207
C24	H50	1.082468
C25	H51	1.082406
C25	C26	1.387562
C26	H52	1.082071

Solvation input


CPCM Dielectric	-0.02561955Eh
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	-1117.86643732	Eh
Nuclear Repulsion	2227.02856510	Eh
Electronic Energy	-3344.89500242	Eh
One Electron Energy	-5944.14660905	Eh
Two Electron Energy	2599.25160663	Eh
Potential Energy	-2230.66538137	Eh
Kinetic Energy	1112.79894405	Eh
Virial Ratio	2.00455383
Dispersion correction	-0.024516016	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-22.96999	23.23201	0.26202
y	-7.35502	6.88216	-0.47285
z	13.86783	-14.56323	-0.69540
μ [Debye]			2.23885

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1117.86643732	Eh
Final Single Point Energy	-1117.89095333
CPCM Dielectric	-0.02561955	Eh
Nuclear Repulsion	2227.0285651	Eh
Dispersion correction	-0.024516016	Eh

Report data

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