Phenothrin_RS_CONF469_octanol

Title:	Phenothrin_RS_CONF469_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/462263
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_CONF469_octanol
O	-1.863287	2.379191	-0.206167
O	-2.642668	0.776888	-1.547265
O	2.420932	-0.224946	0.406875
C	-4.623053	0.064312	0.734277
C	-3.349734	-0.500996	1.288754
C	-3.386505	0.931497	0.739822
C	-5.675846	0.469585	1.740215
C	-5.218008	-0.484291	-0.539477
C	-2.584980	-1.573608	0.626320
C	-2.625921	1.311670	-0.464653
C	-2.058822	-2.647625	1.226984
C	-1.300209	-3.668197	0.432040
C	-2.155964	-2.959514	2.689266
C	-0.985095	2.827237	-1.236963
C	0.142337	1.865608	-1.492244
C	0.808320	1.264394	-0.428491
C	0.550099	1.599151	-2.792731
C	1.859513	0.395699	-0.674775
C	1.616371	0.741354	-3.026090
C	2.275356	0.126753	-1.973743
C	3.778959	-0.338603	0.509096
C	4.269682	-1.498356	1.094010
C	4.644593	0.673109	0.109993
C	5.636025	-1.642828	1.284208
C	6.009673	0.509622	0.298102
C	6.513059	-0.644151	0.883534
H	-3.299733	-0.510421	2.371564
H	-3.360812	1.692664	1.511307
H	-6.327944	1.245660	1.333575
H	-5.235601	0.856046	2.660643
H	-6.302426	-0.384188	2.006510
H	-5.921204	-1.281133	-0.288727
H	-4.491408	-0.899866	-1.230920
H	-5.777911	0.288270	-1.069990
H	-2.438292	-1.486648	-0.444356
H	-1.773352	-4.651671	0.501144
H	-0.283580	-3.789057	0.816398
H	-1.230334	-3.402714	-0.622802
H	-2.729266	-2.234684	3.263502
H	-1.160149	-3.024460	3.135624
H	-2.621740	-3.937057	2.839532
H	-0.597537	3.777864	-0.868707
H	-1.535844	3.031429	-2.157640
H	0.512570	1.458221	0.596034
H	0.030683	2.055845	-3.626170
H	1.926187	0.531323	-4.041609
H	3.090641	-0.559379	-2.166232
H	3.583603	-2.277497	1.402381
H	4.266352	1.585013	-0.334936
H	6.014716	-2.547470	1.742423
H	6.682738	1.298790	-0.011645
H	7.578820	-0.762147	1.028419

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	1.337171
O1	C14	1.426361
O2	C10	1.207610
O3	C21	1.366603
O3	C18	1.367610
C4	C8	1.509101
C4	C6	1.510328
C4	C7	1.511466
C4	C5	1.499453
C5	C9	1.474505
C5	H27	1.084005
C5	C6	1.534508
C6	H28	1.084078
C6	C10	1.474374
C7	H30	1.091034
C7	H29	1.092191
C7	H31	1.091991
C8	H34	1.091689
C8	H32	1.091933
C8	H33	1.085700
C9	C11	1.338339
C9	H35	1.084171
C11	C13	1.498326
C11	C12	1.499666
C12	H36	1.093554
C12	H38	1.089980
C12	H37	1.093560
C13	H40	1.093207
C13	H41	1.093214
C13	H39	1.088026
C14	H42	1.090644
C14	C15	1.503663
C14	H43	1.092092
C15	C17	1.388717
C15	C16	1.391604
C16	H44	1.083830
C16	C18	1.385747
C17	C19	1.388239
C17	H45	1.083043
C18	C20	1.390171
C19	H46	1.082302
C19	C20	1.385435
C20	H47	1.082829
C21	C22	1.388510
C21	C23	1.390024
C22	C24	1.387062
C22	H48	1.082986
C23	C25	1.387644
C23	H49	1.082865
C24	C26	1.388195
C24	H50	1.082472
C25	H51	1.082472
C25	C26	1.388280
C26	H52	1.082017

Solvation input


CPCM Dielectric	-0.02607836Eh
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	-1117.86725668	Eh
Nuclear Repulsion	2247.34212839	Eh
Electronic Energy	-3365.20938507	Eh
One Electron Energy	-5984.94898259	Eh
Two Electron Energy	2619.73959752	Eh
Potential Energy	-2230.66756083	Eh
Kinetic Energy	1112.80030416	Eh
Virial Ratio	2.00455333
Dispersion correction	-0.023997868	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-19.74554	20.10812	0.36259
y	-12.65216	13.04110	0.38894
z	7.86461	-7.26582	0.59878
μ [Debye]			2.03547

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1117.86725668	Eh
Final Single Point Energy	-1117.89125455
CPCM Dielectric	-0.02607836	Eh
Nuclear Repulsion	2247.34212839	Eh
Dispersion correction	-0.023997868	Eh

Report data

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