Phenothrin_RR_CONF140_octanol

Title:	Phenothrin_RR_CONF140_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/410653
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_CONF140_octanol
O	0.238764	-2.672792	0.390437
O	-0.484451	-0.785814	1.344528
O	3.204901	2.300590	-0.260623
C	-3.345524	-2.005179	1.000568
C	-3.027880	-1.242267	-0.237882
C	-2.034175	-2.277892	0.287127
C	-4.339972	-3.140311	0.921697
C	-3.389576	-1.273594	2.320734
C	-3.723798	-1.466546	-1.528995
C	-0.717529	-1.811545	0.749509
C	-3.215611	-1.180574	-2.731393
C	-4.000053	-1.419491	-3.985056
C	-1.843091	-0.614862	-2.929560
C	1.600405	-2.270069	0.572993
C	1.962087	-1.146575	-0.357712
C	2.433163	0.055463	0.150459
C	1.796683	-1.298040	-1.732816
C	2.711174	1.108785	-0.711432
C	2.088525	-0.244008	-2.583723
C	2.535367	0.969507	-2.079015
C	2.681952	2.903960	0.847536
C	1.348855	2.780198	1.224494
C	3.547067	3.714092	1.571959
C	0.896046	3.465937	2.343657
C	3.075881	4.402249	2.679920
C	1.750776	4.278219	3.076235
H	-2.702582	-0.220294	-0.057811
H	-2.004600	-3.210657	-0.264031
H	-4.266830	-3.698118	-0.012853
H	-5.363433	-2.768108	1.008794
H	-4.176317	-3.848747	1.736770
H	-2.770883	-0.378504	2.338225
H	-3.075432	-1.917164	3.144757
H	-4.416828	-0.960591	2.524734
H	-4.728907	-1.876137	-1.481684
H	-4.991511	-1.823972	-3.779325
H	-3.481114	-2.120623	-4.644636
H	-4.125735	-0.495376	-4.555983
H	-1.297226	-0.470880	-1.998270
H	-1.891120	0.351595	-3.439274
H	-1.245977	-1.269200	-3.570641
H	2.179734	-3.165687	0.347596
H	1.794376	-2.001318	1.613385
H	2.566605	0.168469	1.219840
H	1.435629	-2.234479	-2.140142
H	1.956631	-0.358678	-3.651914
H	2.751055	1.798520	-2.741164
H	0.661147	2.159477	0.663873
H	4.582200	3.805235	1.266073
H	-0.141467	3.365316	2.636809
H	3.754454	5.033298	3.239642
H	1.388063	4.810952	3.945547

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	1.431635
O1	C10	1.336105
O2	C10	1.208510
O3	C18	1.366526
O3	C21	1.365850
C4	C6	1.517566
C4	C7	1.511182
C4	C5	1.488856
C4	C8	1.509965
C5	H27	1.087508
C5	C6	1.528268
C5	C9	1.483771
C6	C10	1.471337
C6	H28	1.083836
C7	H30	1.092517
C7	H31	1.092249
C7	H29	1.090817
C8	H32	1.088243
C8	H34	1.093084
C8	H33	1.091734
C9	H35	1.086392
C9	C11	1.336336
C11	C12	1.498033
C11	C13	1.497702
C12	H38	1.093500
C12	H36	1.090376
C12	H37	1.093586
C13	H39	1.089036
C13	H41	1.093475
C13	H40	1.093688
C14	H43	1.091910
C14	H42	1.090210
C14	C15	1.503085
C15	C16	1.387460
C15	C17	1.393274
C16	C18	1.389112
C16	H44	1.083583
C17	H45	1.083140
C17	C19	1.385712
C18	C20	1.385853
C19	C20	1.388170
C19	H46	1.082394
C20	H47	1.082693
C21	C23	1.389074
C21	C22	1.390885
C22	H48	1.082836
C22	C24	1.388452
C23	C25	1.386778
C23	H49	1.083224
C24	H50	1.082819
C24	C26	1.388177
C25	C26	1.388651
C25	H51	1.082577
C26	H52	1.082159

Solvation input


CPCM Dielectric	-0.02376155Eh
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	-1117.86784028	Eh
Nuclear Repulsion	2280.80495328	Eh
Electronic Energy	-3398.67279356	Eh
One Electron Energy	-6051.52259874	Eh
Two Electron Energy	2652.84980518	Eh
Potential Energy	-2230.66262655	Eh
Kinetic Energy	1112.79478626	Eh
Virial Ratio	2.00455884
Dispersion correction	-0.026085785	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-26.20726	25.64288	-0.56438
y	-10.47046	9.52323	-0.94723
z	-6.44891	5.88827	-0.56065
μ [Debye]			3.14413

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1117.86784028	Eh
Final Single Point Energy	-1117.89392607
CPCM Dielectric	-0.02376155	Eh
Nuclear Repulsion	2280.80495328	Eh
Dispersion correction	-0.026085785	Eh

Report data

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