Phenothrin_RR_CONF217_octanol

Title:	Phenothrin_RR_CONF217_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/461748
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_CONF217_octanol
O	-0.223421	-1.800729	-1.628505
O	-0.837264	0.027636	-0.499067
O	3.903824	1.775363	0.532842
C	-2.226995	-2.276766	1.222211
C	-3.230881	-1.422080	0.523690
C	-2.084538	-2.005025	-0.270483
C	-2.585221	-3.697309	1.584467
C	-1.280719	-1.634295	2.206625
C	-4.623340	-1.876258	0.269163
C	-1.013576	-1.133371	-0.785180
C	-5.370965	-1.499933	-0.771439
C	-6.777286	-1.988086	-0.939870
C	-4.881234	-0.576831	-1.844319
C	0.946503	-1.132411	-2.108366
C	1.945184	-0.916908	-1.005645
C	2.454869	0.351868	-0.770309
C	2.351287	-1.985128	-0.209585
C	3.348182	0.554726	0.274327
C	3.253187	-1.773074	0.821029
C	3.748687	-0.502489	1.077253
C	3.164962	2.922406	0.455718
C	3.854187	4.074441	0.098642
C	1.811713	2.978258	0.770530
C	3.184887	5.287974	0.053236
C	1.153411	4.198807	0.708012
C	1.830556	5.356608	0.350736
H	-3.123544	-0.357945	0.722041
H	-2.314135	-2.853875	-0.905452
H	-3.226194	-4.172711	0.841746
H	-3.104636	-3.733972	2.544712
H	-1.683703	-4.306294	1.677166
H	-0.320586	-2.154606	2.230128
H	-1.704988	-1.687273	3.211452
H	-1.088081	-0.584540	1.993304
H	-5.063024	-2.544140	1.005002
H	-7.075957	-2.668747	-0.142397
H	-6.899320	-2.510619	-1.892568
H	-7.484952	-1.154842	-0.953797
H	-5.538270	0.292276	-1.934482
H	-4.895962	-1.073048	-2.818676
H	-3.869884	-0.212056	-1.671991
H	0.684461	-0.190311	-2.594324
H	1.346539	-1.799975	-2.871607
H	2.139529	1.178762	-1.395475
H	1.962623	-2.980107	-0.388807
H	3.569605	-2.601710	1.441273
H	4.444725	-0.332596	1.889047
H	4.909490	4.017333	-0.137760
H	1.265519	2.089171	1.060054
H	3.727311	6.182500	-0.224933
H	0.098941	4.239642	0.949199
H	1.307955	6.303010	0.306756

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	1.430258
O1	C10	1.334507
O2	C10	1.208670
O3	C21	1.366592
O3	C18	1.365841
C4	C7	1.509138
C4	C6	1.523900
C4	C8	1.509065
C4	C5	1.492048
C5	H27	1.087772
C5	C9	1.486608
C5	C6	1.511502
C6	H28	1.084641
C6	C10	1.473653
C7	H29	1.090178
C7	H30	1.092340
C7	H31	1.091875
C8	H33	1.092011
C8	H34	1.088394
C8	H32	1.092306
C9	H35	1.086668
C9	C11	1.335446
C11	C13	1.497673
C11	C12	1.498133
C12	H37	1.093420
C12	H36	1.090168
C12	H38	1.093289
C13	H41	1.088846
C13	H40	1.093535
C13	H39	1.093240
C14	C15	1.503263
C14	H42	1.091959
C14	H43	1.090049
C15	C17	1.392740
C15	C16	1.387427
C16	H44	1.083525
C16	C18	1.389397
C17	C19	1.385841
C17	H45	1.083127
C18	C20	1.386650
C19	H46	1.082340
C19	C20	1.387644
C20	H47	1.082747
C21	C23	1.390507
C21	C22	1.389143
C22	H48	1.082964
C22	C24	1.386610
C23	H49	1.082879
C23	C25	1.388168
C24	H50	1.082487
C24	C26	1.388319
C25	H51	1.082472
C25	C26	1.388047
C26	H52	1.081999

Solvation input


CPCM Dielectric	-0.02378307Eh
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	-1117.86853373	Eh
Nuclear Repulsion	2244.30568105	Eh
Electronic Energy	-3362.17421477	Eh
One Electron Energy	-5978.54604112	Eh
Two Electron Energy	2616.37182635	Eh
Potential Energy	-2230.67376615	Eh
Kinetic Energy	1112.80523242	Eh
Virial Ratio	2.00455003
Dispersion correction	-0.025109580	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-29.98689	29.32917	-0.65772
y	-12.91333	11.94120	-0.97212
z	2.00633	-2.38614	-0.37982
μ [Debye]			3.13568

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1117.86853373	Eh
Final Single Point Energy	-1117.89364331
CPCM Dielectric	-0.02378307	Eh
Nuclear Repulsion	2244.30568105	Eh
Dispersion correction	-0.025109580	Eh

Report data

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