Phenothrin_RR_CONF820_octanol

Title:	Phenothrin_RR_CONF820_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/417295
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_CONF820_octanol
O	0.211518	-1.567094	-1.401912
O	-0.094248	-2.803509	0.433144
O	2.629492	2.424629	0.920483
C	-3.082257	-2.711411	-0.587171
C	-2.899594	-1.789145	0.578783
C	-1.952135	-1.692526	-0.592479
C	-4.207031	-2.441235	-1.555416
C	-2.797488	-4.180416	-0.398196
C	-3.823750	-0.662977	0.862921
C	-0.542042	-2.093811	-0.435633
C	-4.813154	-0.697845	1.759829
C	-5.674592	0.501389	2.015251
C	-5.146172	-1.908072	2.577535
C	1.619825	-1.814915	-1.355110
C	2.295829	-1.034102	-0.262765
C	2.142673	0.348608	-0.212356
C	3.074696	-1.677794	0.690726
C	2.782957	1.074389	0.782045
C	3.708431	-0.941358	1.681742
C	3.570903	0.436022	1.731323
C	2.565037	3.246793	-0.169403
C	3.337950	3.047296	-1.307424
C	1.729972	4.351358	-0.067882
C	3.257637	3.961313	-2.348357
C	1.670986	5.263535	-1.111085
C	2.428129	5.070801	-2.258221
H	-2.471942	-2.268994	1.454766
H	-2.105197	-0.855253	-1.265378
H	-4.013074	-2.923666	-2.515445
H	-4.353517	-1.378065	-1.743737
H	-5.147406	-2.840347	-1.169203
H	-2.068913	-4.379238	0.384684
H	-2.432878	-4.636195	-1.321246
H	-3.718973	-4.697320	-0.122147
H	-3.666020	0.255477	0.304443
H	-6.725918	0.283482	1.808879
H	-5.381818	1.356184	1.405292
H	-5.623596	0.804725	3.064533
H	-6.194648	-2.185812	2.440827
H	-5.019913	-1.706083	3.644780
H	-4.540658	-2.778302	2.328351
H	1.982645	-1.497963	-2.332858
H	1.823658	-2.882760	-1.256923
H	1.524295	0.852108	-0.946617
H	3.183867	-2.754679	0.662021
H	4.314610	-1.443177	2.424684
H	4.062539	1.015309	2.502720
H	4.002487	2.196238	-1.387776
H	1.136047	4.496703	0.825976
H	3.859480	3.804389	-3.234283
H	1.020943	6.124906	-1.026096
H	2.375539	5.780519	-3.073313

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	1.430711
O1	C10	1.333784
O2	C10	1.207876
O3	C18	1.365967
O3	C21	1.366733
C4	C8	1.508238
C4	C7	1.508513
C4	C5	1.497795
C4	C6	1.521621
C5	C6	1.509592
C5	C9	1.484269
C5	H27	1.086502
C6	H28	1.085010
C6	C10	1.474447
C7	H31	1.092134
C7	H29	1.091794
C7	H30	1.089612
C8	H34	1.092029
C8	H32	1.087774
C8	H33	1.092106
C9	H35	1.086432
C9	C11	1.335882
C11	C13	1.498063
C11	C12	1.498492
C12	H37	1.090156
C12	H38	1.093438
C12	H36	1.093325
C13	H40	1.093505
C13	H41	1.089055
C13	H39	1.093220
C14	H42	1.089995
C14	H43	1.091550
C14	C15	1.503286
C15	C16	1.392079
C15	C17	1.389287
C16	C18	1.387644
C16	H44	1.083994
C17	H45	1.082785
C17	C19	1.387830
C18	C20	1.389064
C19	H46	1.082238
C19	C20	1.385117
C20	H47	1.082743
C21	C23	1.388418
C21	C22	1.390067
C22	H48	1.082758
C22	C24	1.387595
C23	C25	1.387018
C23	H49	1.082984
C24	C26	1.388226
C24	H50	1.082453
C25	H51	1.082469
C25	C26	1.387924
C26	H52	1.082054

Solvation input


CPCM Dielectric	-0.02543416Eh
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	-1117.86945425	Eh
Nuclear Repulsion	2199.96120913	Eh
Electronic Energy	-3317.83066338	Eh
One Electron Energy	-5889.76650371	Eh
Two Electron Energy	2571.93584033	Eh
Potential Energy	-2230.67971426	Eh
Kinetic Energy	1112.81026001	Eh
Virial Ratio	2.00454632
Dispersion correction	-0.023372891	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-32.05589	31.53722	-0.51867
y	-11.55816	11.76853	0.21037
z	1.64914	-2.68080	-1.03167
μ [Debye]			2.98334

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1117.86945425	Eh
Final Single Point Energy	-1117.89282714
CPCM Dielectric	-0.02543416	Eh
Nuclear Repulsion	2199.96120913	Eh
Dispersion correction	-0.023372891	Eh

Report data

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