Phenothrin_RS_CONF105_octanol

Title:	Phenothrin_RS_CONF105_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/462129
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_CONF105_octanol
O	-2.144288	2.091547	0.337085
O	-2.577858	0.769904	-1.407350
O	2.906529	1.109620	0.900039
C	-4.637133	-0.649505	0.427426
C	-3.337706	-1.293958	0.759872
C	-3.451417	0.235944	0.764913
C	-5.707505	-0.684082	1.493628
C	-5.208480	-0.713616	-0.967599
C	-2.502723	-2.002498	-0.240313
C	-2.706642	1.020160	-0.232827
C	-1.184102	-2.178452	-0.123598
C	-0.392576	-2.895906	-1.172718
C	-0.386986	-1.634092	1.021401
C	-1.352832	2.942170	-0.496894
C	-0.025193	2.330991	-0.848108
C	0.844775	1.940920	0.165098
C	0.351533	2.161067	-2.174611
C	2.083813	1.403597	-0.149913
C	1.597160	1.630168	-2.479422
C	2.474028	1.250240	-1.475438
C	3.731571	0.020572	0.874038
C	3.355050	-1.195872	0.316129
C	4.961684	0.157423	1.503498
C	4.224549	-2.274478	0.393816
C	5.816229	-0.932369	1.581116
C	5.455037	-2.151769	1.024901
H	-3.267081	-1.691358	1.769183
H	-3.477502	0.691103	1.748245
H	-6.290136	-1.604913	1.421740
H	-6.398425	0.154475	1.384473
H	-5.285727	-0.637945	2.498768
H	-4.461839	-0.766277	-1.754072
H	-5.835176	0.158384	-1.164884
H	-5.843493	-1.597467	-1.057936
H	-3.004582	-2.404269	-1.115339
H	-1.020691	-3.264687	-1.983879
H	0.149023	-3.746245	-0.750039
H	0.361884	-2.234368	-1.608732
H	0.210300	-0.776660	0.698111
H	0.317271	-2.378477	1.399899
H	-1.002185	-1.302866	1.856531
H	-1.209705	3.845027	0.096919
H	-1.902195	3.222134	-1.397815
H	0.569354	2.062847	1.206681
H	-0.324421	2.448183	-2.970170
H	1.893244	1.509247	-3.513415
H	3.446863	0.847993	-1.727884
H	2.394908	-1.312639	-0.170451
H	5.241922	1.109970	1.935817
H	3.928013	-3.221580	-0.038436
H	6.772467	-0.822015	2.076195
H	6.124913	-2.999394	1.084467

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	1.337502
O1	C14	1.430204
O2	C10	1.207774
O3	C21	1.366527
O3	C18	1.365900
C4	C7	1.511184
C4	C6	1.517841
C4	C5	1.488069
C4	C8	1.508855
C5	C9	1.483103
C5	H27	1.087025
C5	C6	1.534130
C6	H28	1.083878
C6	C10	1.471452
C7	H30	1.092000
C7	H31	1.091023
C7	H29	1.092042
C8	H32	1.085719
C8	H34	1.092060
C8	H33	1.091812
C9	C11	1.335419
C9	H35	1.085796
C11	C13	1.497580
C11	C12	1.497300
C12	H36	1.090188
C12	H38	1.094052
C12	H37	1.093190
C13	H41	1.088863
C13	H39	1.093827
C13	H40	1.092405
C14	H43	1.091713
C14	H42	1.090069
C14	C15	1.503169
C15	C17	1.389391
C15	C16	1.391253
C16	C18	1.386782
C16	H44	1.084259
C17	H45	1.082711
C17	C19	1.387930
C18	C20	1.390253
C19	H46	1.082326
C19	C20	1.386083
C20	H47	1.082562
C21	C23	1.388570
C21	C22	1.390240
C22	C24	1.387608
C22	H48	1.082713
C23	H49	1.082949
C23	C25	1.387054
C24	H50	1.082487
C24	C26	1.388318
C25	H51	1.082438
C25	C26	1.388082
C26	H52	1.082012

Solvation input


CPCM Dielectric	-0.02585632Eh
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	-1117.86571063	Eh
Nuclear Repulsion	2316.54382264	Eh
Electronic Energy	-3434.40953327	Eh
One Electron Energy	-6123.04862474	Eh
Two Electron Energy	2688.63909147	Eh
Potential Energy	-2230.67702648	Eh
Kinetic Energy	1112.81131585	Eh
Virial Ratio	2.00454201
Dispersion correction	-0.028146647	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-16.89971	17.03178	0.13206
y	-14.19711	14.02079	-0.17632
z	0.15123	0.33235	0.48358
μ [Debye]			1.35070

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1117.86571063	Eh
Final Single Point Energy	-1117.89385728
CPCM Dielectric	-0.02585632	Eh
Nuclear Repulsion	2316.54382264	Eh
Dispersion correction	-0.028146647	Eh

Report data

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