Phenothrin_RR_CONF1186_octanol

Title:	Phenothrin_RR_CONF1186_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/461692
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_RR_CONF1186_octanol
O	0.212125	-1.571686	0.248308
O	-1.081651	-2.312745	1.909156
O	4.232622	2.182159	-0.155444
C	-3.040344	-2.941739	-0.479655
C	-3.470186	-1.682539	0.208324
C	-2.034174	-1.826889	-0.237196
C	-3.443759	-3.153034	-1.918341
C	-2.988634	-4.221799	0.316096
C	-4.338694	-0.676592	-0.452867
C	-0.956965	-1.943989	0.764236
C	-5.657570	-0.569954	-0.270216
C	-6.458149	0.487953	-0.966465
C	-6.444934	-1.476364	0.624945
C	1.363115	-1.604739	1.105667
C	2.495884	-1.016555	0.321210
C	2.805986	0.331260	0.462228
C	3.218068	-1.804923	-0.568792
C	3.832445	0.884889	-0.292959
C	4.244392	-1.243448	-1.312773
C	4.552339	0.102443	-1.185234
C	3.335206	3.186032	0.080763
C	2.093865	3.245055	-0.541759
C	3.749873	4.203174	0.929597
C	1.267543	4.333591	-0.298726
C	2.918113	5.290454	1.152897
C	1.671968	5.359030	0.545294
H	-3.615936	-1.793507	1.279244
H	-1.754320	-1.274125	-1.127891
H	-3.407542	-2.235924	-2.506067
H	-4.463538	-3.540541	-1.975884
H	-2.786930	-3.880479	-2.399944
H	-2.821845	-4.061691	1.379163
H	-2.204713	-4.887449	-0.052143
H	-3.939105	-4.750133	0.212683
H	-3.855028	0.016631	-1.135404
H	-6.976435	1.126907	-0.246209
H	-7.233586	0.042943	-1.595810
H	-5.839361	1.126918	-1.596694
H	-6.917656	-0.912083	1.433408
H	-5.845956	-2.266693	1.074950
H	-7.256425	-1.953515	0.069021
H	1.578340	-2.635646	1.395473
H	1.174269	-1.027732	2.013002
H	2.251190	0.936001	1.170110
H	2.981445	-2.856531	-0.675442
H	4.809942	-1.854942	-2.003750
H	5.353167	0.543747	-1.765277
H	1.770194	2.461567	-1.215567
H	4.721471	4.145166	1.404220
H	0.301094	4.380373	-0.784155
H	3.247005	6.083634	1.811994
H	1.022392	6.205585	0.724648

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	1.435596
O1	C10	1.331001
O2	C10	1.209285
O3	C21	1.367081
O3	C18	1.364537
C4	C6	1.521202
C4	C7	1.509042
C4	C8	1.508127
C4	C5	1.497886
C5	C6	1.510449
C5	H27	1.086474
C5	C9	1.484388
C6	H28	1.084990
C6	C10	1.475452
C7	H29	1.089874
C7	H30	1.092439
C7	H31	1.092036
C8	H32	1.087918
C8	H34	1.092349
C8	H33	1.092347
C9	C11	1.335727
C9	H35	1.086438
C11	C13	1.497610
C11	C12	1.498285
C12	H38	1.090121
C12	H37	1.093349
C12	H36	1.093458
C13	H39	1.093385
C13	H41	1.093271
C13	H40	1.088990
C14	H42	1.092281
C14	H43	1.091722
C14	C15	1.498165
C15	C16	1.390199
C15	C17	1.391107
C16	H44	1.083793
C16	C18	1.389399
C17	C19	1.386399
C17	H45	1.083164
C18	C20	1.388029
C19	C20	1.386550
C19	H46	1.082230
C20	H47	1.082832
C21	C22	1.389944
C21	C23	1.388181
C22	C24	1.388086
C22	H48	1.082882
C23	H49	1.082883
C23	C25	1.387035
C24	C26	1.388328
C24	H50	1.082522
C25	C26	1.388078
C25	H51	1.082457
C26	H52	1.082022

Solvation input


CPCM Dielectric	-0.02506384Eh
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	-1117.87007752	Eh
Nuclear Repulsion	2155.88477572	Eh
Electronic Energy	-3273.75485324	Eh
One Electron Energy	-5801.01043811	Eh
Two Electron Energy	2527.25558487	Eh
Potential Energy	-2230.67227054	Eh
Kinetic Energy	1112.80219302	Eh
Virial Ratio	2.00455416
Dispersion correction	-0.022488426	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-37.08827	36.49473	-0.59355
y	-12.01991	12.12893	0.10902
z	-4.95424	4.04776	-0.90648
μ [Debye]			2.76798

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1117.87007752	Eh
Final Single Point Energy	-1117.89256595
CPCM Dielectric	-0.02506384	Eh
Nuclear Repulsion	2155.88477572	Eh
Dispersion correction	-0.022488426	Eh

Report data

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