Phenothrin_RS_CONF508_octanol

Title:	Phenothrin_RS_CONF508_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/462272
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_CONF508_octanol
O	-1.124125	1.836466	0.725010
O	-1.270180	-0.384636	0.860516
O	3.492342	-0.845682	-2.007988
C	-4.199299	0.155867	-0.138115
C	-4.318523	0.049966	1.350296
C	-3.259632	0.966923	0.738793
C	-5.253554	0.965922	-0.854730
C	-3.691342	-1.002017	-0.960411
C	-3.987941	-1.168174	2.114441
C	-1.813472	0.691527	0.788481
C	-4.686391	-1.655504	3.147056
C	-4.231532	-2.897337	3.855388
C	-5.936258	-1.051307	3.712838
C	0.295906	1.743604	0.656427
C	0.779558	1.225163	-0.670381
C	1.909323	0.419317	-0.709546
C	0.140062	1.572503	-1.857873
C	2.407085	-0.016500	-1.931521
C	0.631742	1.108489	-3.067937
C	1.772842	0.320454	-3.116659
C	4.615024	-0.568767	-1.278386
C	5.334579	-1.653368	-0.794908
C	5.064020	0.729539	-1.065319
C	6.511757	-1.435170	-0.094216
C	6.237752	0.931965	-0.353402
C	6.966318	-0.143841	0.135723
H	-5.135717	0.629511	1.764833
H	-3.494090	2.023541	0.795635
H	-6.116014	0.342789	-1.100621
H	-4.863950	1.376564	-1.788758
H	-5.610176	1.800041	-0.248588
H	-2.984150	-1.643456	-0.442438
H	-3.206416	-0.642369	-1.870304
H	-4.533889	-1.626474	-1.264266
H	-3.103241	-1.715940	1.815221
H	-4.987871	-3.684987	3.799028
H	-4.070180	-2.702921	4.919583
H	-3.302804	-3.293109	3.444085
H	-6.709685	-1.814772	3.826631
H	-6.357662	-0.250435	3.108673
H	-5.753046	-0.649442	4.713314
H	0.689099	1.139676	1.477040
H	0.643860	2.766368	0.808235
H	2.394788	0.127783	0.215026
H	-0.741847	2.200396	-1.846300
H	0.129771	1.373678	-3.989465
H	2.163561	-0.033840	-4.062188
H	4.974998	-2.659677	-0.970565
H	4.513796	1.578687	-1.450860
H	7.071086	-2.283222	0.279470
H	6.585946	1.943475	-0.187731
H	7.881544	0.023009	0.688229

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	1.424716
O1	C10	1.337951
O2	C10	1.207676
O3	C21	1.367266
O3	C18	1.367908
C4	C6	1.519787
C4	C7	1.510357
C4	C5	1.496929
C4	C8	1.508273
C5	H27	1.084214
C5	C6	1.528397
C5	C9	1.475489
C6	C10	1.472987
C6	H28	1.083810
C7	H30	1.092166
C7	H31	1.091028
C7	H29	1.092060
C8	H33	1.091973
C8	H32	1.086214
C8	H34	1.091861
C9	C11	1.338513
C9	H35	1.082716
C11	C12	1.500260
C11	C13	1.499110
C12	H38	1.090111
C12	H36	1.093443
C12	H37	1.093775
C13	H41	1.093624
C13	H39	1.092711
C13	H40	1.088114
C14	C15	1.504367
C14	H42	1.092124
C14	H43	1.090946
C15	C16	1.388269
C15	C17	1.392745
C16	H44	1.084206
C16	C18	1.389578
C17	C19	1.386114
C17	H45	1.082657
C18	C20	1.385768
C19	H46	1.082365
C19	C20	1.387617
C20	H47	1.082687
C21	C22	1.388477
C21	C23	1.390177
C22	C24	1.387201
C22	H48	1.082964
C23	H49	1.082793
C23	C25	1.387605
C24	C26	1.388174
C24	H50	1.082443
C25	H51	1.082515
C25	C26	1.388312
C26	H52	1.082008

Solvation input


CPCM Dielectric	-0.02603437Eh
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	-1117.86728296	Eh
Nuclear Repulsion	2185.44172729	Eh
Electronic Energy	-3303.30901024	Eh
One Electron Energy	-5860.86888634	Eh
Two Electron Energy	2557.55987610	Eh
Potential Energy	-2230.66507955	Eh
Kinetic Energy	1112.79779659	Eh
Virial Ratio	2.00455562
Dispersion correction	-0.023381442	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-31.72826	31.09146	-0.63681
y	-4.99738	6.23226	1.23488
z	11.58540	-11.32716	0.25824
μ [Debye]			3.59207

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1117.86728296	Eh
Final Single Point Energy	-1117.8906644
CPCM Dielectric	-0.02603437	Eh
Nuclear Repulsion	2185.44172729	Eh
Dispersion correction	-0.023381442	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License