Phenothrin_RS_CONF136_octanol

Title:	Phenothrin_RS_CONF136_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/462152
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_CONF136_octanol
O	-1.935281	1.439917	-1.801616
O	-0.977161	-0.525874	-1.351644
O	3.495927	1.107888	-0.194540
C	-3.730756	-1.336203	-0.155239
C	-3.050886	-0.628118	0.975134
C	-3.119524	0.024261	-0.414442
C	-5.241555	-1.352333	-0.133256
C	-3.148075	-2.597119	-0.743979
C	-1.790316	-1.092282	1.581795
C	-1.903318	0.238873	-1.217606
C	-1.492288	-0.980538	2.881110
C	-0.199387	-1.510360	3.420815
C	-2.409912	-0.346656	3.893665
C	-0.769286	1.867373	-2.521444
C	0.308500	2.292837	-1.565835
C	1.431649	1.499961	-1.373690
C	0.155346	3.463048	-0.826719
C	2.374155	1.856573	-0.417801
C	1.117333	3.825846	0.102105
C	2.224772	3.018878	0.323385
C	3.422163	-0.257843	-0.176002
C	2.324269	-0.945386	0.330225
C	4.533361	-0.947893	-0.642101
C	2.344797	-2.332812	0.345973
C	4.545096	-2.334511	-0.602758
C	3.449215	-3.034396	-0.117495
H	-3.727876	-0.146030	1.672306
H	-3.830040	0.839683	-0.485238
H	-5.655307	-0.437632	0.293592
H	-5.607267	-2.190658	0.463513
H	-5.646470	-1.461813	-1.141618
H	-2.064682	-2.653190	-0.707633
H	-3.448845	-2.706518	-1.787818
H	-3.537916	-3.460601	-0.200951
H	-1.066614	-1.579034	0.939571
H	0.401111	-1.999327	2.653793
H	-0.374313	-2.233912	4.221968
H	0.402280	-0.708349	3.857685
H	-3.304816	-0.949730	4.063732
H	-2.746135	0.646095	3.589871
H	-1.914530	-0.236621	4.858445
H	-1.113171	2.708459	-3.122156
H	-0.422932	1.087300	-3.201057
H	1.558078	0.598388	-1.960002
H	-0.714218	4.090889	-0.979008
H	1.001479	4.737753	0.673371
H	2.968439	3.289575	1.062400
H	1.459557	-0.416045	0.711436
H	5.383549	-0.400192	-1.029451
H	1.486891	-2.867704	0.733310
H	5.414582	-2.867884	-0.965040
H	3.456067	-4.116174	-0.097664

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	1.335888
O1	C14	1.435415
O2	C10	1.208541
O3	C21	1.367847
O3	C18	1.367021
C4	C7	1.511045
C4	C8	1.508655
C4	C5	1.497114
C4	C6	1.513821
C5	C9	1.473948
C5	C6	1.536630
C5	H27	1.084792
C6	H28	1.083863
C6	C10	1.473190
C7	H30	1.092093
C7	H31	1.092125
C7	H29	1.090902
C8	H33	1.091802
C8	H32	1.085452
C8	H34	1.091997
C9	C11	1.337732
C9	H35	1.083108
C11	C13	1.506356
C11	C12	1.497860
C12	H36	1.089958
C12	H37	1.093605
C12	H38	1.093655
C13	H40	1.091280
C13	H41	1.090097
C13	H39	1.092462
C14	H43	1.091031
C14	H42	1.089283
C14	C15	1.501942
C15	C17	1.392531
C15	C16	1.388177
C16	H44	1.082857
C16	C18	1.388961
C17	C19	1.385552
C17	H45	1.083290
C18	C20	1.386587
C19	C20	1.388014
C19	H46	1.082285
C20	H47	1.082802
C21	C23	1.388589
C21	C22	1.390810
C22	H48	1.083167
C22	C24	1.387667
C23	C25	1.387226
C23	H49	1.082976
C24	H50	1.082655
C24	C26	1.388078
C25	H51	1.082470
C25	C26	1.387903
C26	H52	1.081981

Solvation input


CPCM Dielectric	-0.02424197Eh
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	-1117.86508233	Eh
Nuclear Repulsion	2329.33816295	Eh
Electronic Energy	-3447.20324528	Eh
One Electron Energy	-6148.95105286	Eh
Two Electron Energy	2701.74780758	Eh
Potential Energy	-2230.66901504	Eh
Kinetic Energy	1112.80393272	Eh
Virial Ratio	2.00454811
Dispersion correction	-0.026795104	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-20.57800	19.33320	-1.24480
y	-12.53696	12.87257	0.33561
z	13.47040	-13.12807	0.34233
μ [Debye]			3.39056

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1117.86508233	Eh
Final Single Point Energy	-1117.89187743
CPCM Dielectric	-0.02424197	Eh
Nuclear Repulsion	2329.33816295	Eh
Dispersion correction	-0.026795104	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License