Phenothrin_RS_CONF97_octanol

Title:	Phenothrin_RS_CONF97_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/410034
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_CONF97_octanol
O	-2.177596	2.327970	0.079441
O	-2.638042	0.861333	-1.534817
O	2.229416	-0.011621	0.712564
C	-4.627538	-0.465247	0.423168
C	-3.301594	-0.931575	0.927675
C	-3.551580	0.566465	0.669130
C	-5.753069	-0.444884	1.431942
C	-5.113390	-0.801717	-0.965566
C	-2.342543	-1.705036	0.111884
C	-2.778647	1.229452	-0.393747
C	-1.188070	-2.216047	0.553581
C	-0.294571	-2.995630	-0.362839
C	-0.662485	-2.063435	1.948022
C	-1.264472	2.989239	-0.795556
C	-0.046945	2.155330	-1.085910
C	0.587302	1.462703	-0.060864
C	0.462206	2.087533	-2.376936
C	1.707702	0.691679	-0.335599
C	1.589132	1.321815	-2.637651
C	2.215592	0.609095	-1.626966
C	3.563778	-0.313644	0.755151
C	3.914740	-1.607738	1.112277
C	4.539497	0.647113	0.517692
C	5.256449	-1.942622	1.232167
C	5.876453	0.294557	0.627981
C	6.241707	-0.997422	0.984097
H	-3.275337	-1.153211	1.989078
H	-3.665414	1.166494	1.564816
H	-6.230945	-1.424936	1.491844
H	-6.518665	0.281140	1.150272
H	-5.402888	-0.186993	2.432596
H	-5.663439	-1.744869	-0.937302
H	-4.328186	-0.902092	-1.708379
H	-5.803019	-0.033648	-1.322256
H	-2.602121	-1.882992	-0.925727
H	-0.709770	-3.087578	-1.366549
H	-0.115193	-4.003323	0.022156
H	0.686314	-2.518769	-0.447888
H	-0.518091	-3.041396	2.414931
H	-1.301667	-1.472746	2.601372
H	0.319480	-1.584218	1.932408
H	-0.988687	3.900547	-0.264303
H	-1.759424	3.285385	-1.722665
H	0.211506	1.503437	0.955316
H	-0.029649	2.620322	-3.181314
H	1.976589	1.258501	-3.646373
H	3.078040	-0.005239	-1.851461
H	3.143503	-2.344746	1.299794
H	4.263771	1.660295	0.251255
H	5.529018	-2.951869	1.513955
H	6.637218	1.041219	0.440380
H	7.286996	-1.263547	1.071356

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	1.338623
O1	C14	1.427127
O2	C10	1.207196
O3	C21	1.368778
O3	C18	1.365819
C4	C6	1.510832
C4	C7	1.511575
C4	C8	1.509254
C4	C5	1.493357
C5	H27	1.084614
C5	C9	1.477679
C5	C6	1.540605
C6	H28	1.084088
C6	C10	1.471966
C7	H31	1.091074
C7	H30	1.092056
C7	H29	1.091996
C8	H33	1.085537
C8	H32	1.092194
C8	H34	1.092129
C9	C11	1.337549
C9	H35	1.084290
C11	C12	1.498638
C11	C13	1.497997
C12	H38	1.093968
C12	H37	1.093546
C12	H36	1.090082
C13	H40	1.088271
C13	H39	1.093280
C13	H41	1.092771
C14	H43	1.091884
C14	H42	1.090307
C14	C15	1.504022
C15	C17	1.389453
C15	C16	1.390223
C16	C18	1.387535
C16	H44	1.084206
C17	C19	1.387176
C17	H45	1.082963
C18	C20	1.390108
C19	H46	1.082429
C19	C20	1.386328
C20	H47	1.082414
C21	C22	1.387585
C21	C23	1.389773
C22	C24	1.388058
C22	H48	1.083120
C23	C25	1.387051
C23	H49	1.083306
C24	H50	1.082718
C24	C26	1.387687
C25	H51	1.082341
C25	C26	1.389042
C26	H52	1.082158

Solvation input


CPCM Dielectric	-0.02602198Eh
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	-1117.86670059	Eh
Nuclear Repulsion	2311.46864807	Eh
Electronic Energy	-3429.33534866	Eh
One Electron Energy	-6113.30244641	Eh
Two Electron Energy	2683.96709775	Eh
Potential Energy	-2230.67415430	Eh
Kinetic Energy	1112.80745372	Eh
Virial Ratio	2.00454638
Dispersion correction	-0.027342871	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-15.06083	15.60380	0.54297
y	-12.64544	12.85931	0.21387
z	3.53161	-2.89141	0.64021
μ [Debye]			2.20189

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1117.86670059	Eh
Final Single Point Energy	-1117.89404346
CPCM Dielectric	-0.02602198	Eh
Nuclear Repulsion	2311.46864807	Eh
Dispersion correction	-0.027342871	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License