Phenothrin_RR_CONF1335_octanol

Title:	Phenothrin_RR_CONF1335_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/417474
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_RR_CONF1335_octanol
O	-0.457724	-1.530853	0.183075
O	-1.025890	-3.675815	-0.052388
O	3.605717	1.783768	-1.113900
C	-3.567738	-2.416526	-1.431512
C	-3.895672	-2.850842	-0.045212
C	-2.686318	-1.962651	-0.275858
C	-4.390822	-1.323303	-2.069869
C	-3.069487	-3.436932	-2.425208
C	-5.072839	-2.331635	0.699170
C	-1.335430	-2.506186	-0.048722
C	-5.125604	-2.164679	2.023245
C	-6.364098	-1.663248	2.700549
C	-3.975933	-2.457675	2.936504
C	0.901482	-1.917915	0.436805
C	1.670711	-0.665682	0.725604
C	2.277397	0.029817	-0.312628
C	1.760565	-0.177184	2.024853
C	2.985846	1.194724	-0.050455
C	2.470052	0.987026	2.277171
C	3.091837	1.678380	1.247970
C	3.793924	3.139802	-1.144428
C	2.765744	4.029670	-0.857170
C	5.040824	3.600392	-1.540860
C	3.002511	5.392389	-0.960017
C	5.259107	4.966245	-1.653107
C	4.245767	5.866958	-1.357133
H	-3.631727	-3.883185	0.173395
H	-2.798689	-0.919255	-0.003100
H	-5.289216	-1.736756	-2.533473
H	-3.819039	-0.822206	-2.853376
H	-4.705875	-0.561795	-1.356240
H	-2.390448	-2.982385	-3.149305
H	-3.913971	-3.846471	-2.983338
H	-2.553228	-4.274045	-1.961156
H	-5.958911	-2.101470	0.113663
H	-7.164858	-1.450110	1.992337
H	-6.159618	-0.749039	3.264175
H	-6.739426	-2.392707	3.423352
H	-4.260344	-3.201111	3.686096
H	-3.683842	-1.561324	3.490363
H	-3.094735	-2.831491	2.417739
H	1.309482	-2.434718	-0.434195
H	0.942405	-2.600666	1.287955
H	2.212491	-0.338813	-1.330057
H	1.287750	-0.712328	2.839121
H	2.553291	1.360698	3.289415
H	3.657542	2.575678	1.464206
H	1.788804	3.668183	-0.560900
H	5.830207	2.893808	-1.764999
H	2.203140	6.086764	-0.735562
H	6.231133	5.324860	-1.966266
H	4.421122	6.931479	-1.438803

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	1.435840
O1	C10	1.332431
O2	C10	1.209901
O3	C21	1.369373
O3	C18	1.364598
C4	C8	1.508945
C4	C5	1.489295
C4	C6	1.522642
C4	C7	1.510001
C5	C9	1.486406
C5	H27	1.087744
C5	C6	1.518097
C6	H28	1.084297
C6	C10	1.473743
C7	H30	1.091750
C7	H31	1.090146
C7	H29	1.092238
C8	H34	1.087486
C8	H33	1.091964
C8	H32	1.091798
C9	H35	1.086700
C9	C11	1.335602
C11	C12	1.498012
C11	C13	1.497208
C12	H37	1.093281
C12	H36	1.090050
C12	H38	1.093355
C13	H39	1.093378
C13	H41	1.088745
C13	H40	1.093399
C14	C15	1.497733
C14	H42	1.091875
C14	H43	1.091916
C15	C16	1.389141
C15	C17	1.390954
C16	H44	1.084095
C16	C18	1.388396
C17	C19	1.386514
C17	H45	1.083035
C18	C20	1.389628
C19	C20	1.387026
C19	H46	1.082219
C20	H47	1.082554
C21	C22	1.389797
C21	C23	1.387105
C22	C24	1.386953
C22	H48	1.082987
C23	C25	1.387732
C23	H49	1.082878
C24	H50	1.082373
C24	C26	1.388741
C25	H51	1.082362
C25	C26	1.387711
C26	H52	1.081954

Solvation input


CPCM Dielectric	-0.02458067Eh
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	-1117.87006565	Eh
Nuclear Repulsion	2135.80399650	Eh
Electronic Energy	-3253.67406215	Eh
One Electron Energy	-5760.93157338	Eh
Two Electron Energy	2507.25751123	Eh
Potential Energy	-2230.67411728	Eh
Kinetic Energy	1112.80405162	Eh
Virial Ratio	2.00455248
Dispersion correction	-0.022540213	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-31.42423	31.09633	-0.32789
y	-9.59233	11.00115	1.40882
z	4.12240	-3.56600	0.55640
μ [Debye]			3.93926

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1117.87006565	Eh
Final Single Point Energy	-1117.89260587
CPCM Dielectric	-0.02458067	Eh
Nuclear Repulsion	2135.8039965	Eh
Dispersion correction	-0.022540213	Eh

Report data

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