Phenothrin_RS_CONF57_octanol

Title:	Phenothrin_RS_CONF57_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/462286
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_CONF57_octanol
O	-1.705070	1.091487	-0.514365
O	-3.825123	1.695954	-0.210292
O	3.301278	0.829640	0.134079
C	-2.619106	-1.761173	-0.948329
C	-2.516669	-1.626146	0.532090
C	-3.333036	-0.606850	-0.269456
C	-3.547742	-2.832820	-1.473583
C	-1.416269	-1.557851	-1.837135
C	-1.254067	-1.274513	1.229677
C	-2.990255	0.825621	-0.328257
C	-1.191664	-0.687678	2.428071
C	0.118368	-0.418823	3.101578
C	-2.404431	-0.259847	3.196858
C	-1.300298	2.459772	-0.519423
C	0.177678	2.519213	-0.773751
C	1.045891	1.596257	-0.200220
C	0.691402	3.550536	-1.553326
C	2.410861	1.700073	-0.432721
C	2.059457	3.658853	-1.753870
C	2.928735	2.728539	-1.205935
C	3.038916	-0.512556	0.125373
C	2.455335	-1.147286	-0.964903
C	3.431308	-1.241024	1.240089
C	2.258514	-2.520283	-0.924126
C	3.236024	-2.614697	1.262720
C	2.642983	-3.259940	0.186396
H	-3.163167	-2.292843	1.097383
H	-4.406512	-0.730076	-0.182669
H	-3.029377	-3.791798	-1.539110
H	-3.910024	-2.582882	-2.472933
H	-4.417738	-2.971096	-0.830378
H	-1.716392	-1.155273	-2.806621
H	-0.940097	-2.523420	-2.020564
H	-0.658586	-0.897279	-1.426012
H	-0.323700	-1.555292	0.742440
H	0.265328	0.652875	3.261285
H	0.964010	-0.793423	2.524731
H	0.154875	-0.884082	4.090677
H	-3.319170	-0.283179	2.606747
H	-2.281043	0.754726	3.583064
H	-2.556637	-0.903092	4.068340
H	-1.538086	2.917257	0.445473
H	-1.837463	3.016243	-1.290493
H	0.665127	0.799873	0.428405
H	0.021122	4.270612	-2.006573
H	2.453031	4.464982	-2.359253
H	3.995995	2.797775	-1.374182
H	2.162448	-0.586119	-1.843433
H	3.885916	-0.734464	2.082419
H	1.805493	-3.013117	-1.774787
H	3.542647	-3.179319	2.133885
H	2.486194	-4.330236	0.209607

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	1.426909
O1	C10	1.325527
O2	C10	1.211775
O3	C21	1.367626
O3	C18	1.368122
C4	C5	1.490089
C4	C7	1.512179
C4	C8	1.509348
C4	C6	1.517572
C5	C9	1.484735
C5	H27	1.087199
C5	C6	1.532284
C6	H28	1.084005
C6	C10	1.474086
C7	H30	1.091979
C7	H29	1.092078
C7	H31	1.090746
C8	H34	1.086030
C8	H32	1.091809
C8	H33	1.092112
C9	H35	1.087115
C9	C11	1.335821
C11	C13	1.498291
C11	C12	1.497357
C12	H36	1.093453
C12	H37	1.090040
C12	H38	1.093671
C13	H40	1.092583
C13	H39	1.088817
C13	H41	1.093806
C14	H43	1.092133
C14	H42	1.094011
C14	C15	1.500876
C15	C17	1.391142
C15	C16	1.390892
C16	C18	1.388516
C16	H44	1.083687
C17	H45	1.083152
C17	C19	1.386912
C18	C20	1.387010
C19	H46	1.082235
C19	C20	1.386132
C20	H47	1.082656
C21	C23	1.388247
C21	C22	1.390018
C22	C24	1.387632
C22	H48	1.082823
C23	C25	1.387669
C23	H49	1.082955
C24	H50	1.082468
C24	C26	1.388585
C25	H51	1.082471
C25	C26	1.387988
C26	H52	1.081968

Solvation input


CPCM Dielectric	-0.02474142Eh
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	-1117.86397888	Eh
Nuclear Repulsion	2392.60700616	Eh
Electronic Energy	-3510.47098503	Eh
One Electron Energy	-6274.21548758	Eh
Two Electron Energy	2763.74450255	Eh
Potential Energy	-2230.66508229	Eh
Kinetic Energy	1112.80110341	Eh
Virial Ratio	2.00454967
Dispersion correction	-0.031211756	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-10.98175	11.54680	0.56506
y	-12.97729	12.08269	-0.89460
z	5.19243	-5.29420	-0.10176
μ [Debye]			2.70191

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1117.86397888	Eh
Final Single Point Energy	-1117.89519063
CPCM Dielectric	-0.02474142	Eh
Nuclear Repulsion	2392.60700616	Eh
Dispersion correction	-0.031211756	Eh

Report data

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