Phenothrin_RS_CONF296_octanol

Title:	Phenothrin_RS_CONF296_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/406009
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_RS_CONF296_octanol
O	-1.575386	1.875682	0.195630
O	-0.647212	-0.009179	0.960797
O	3.673316	0.857103	-1.366085
C	-2.829539	-1.500381	-0.649331
C	-3.477162	-1.176515	0.649552
C	-2.772175	-0.069586	-0.145782
C	-3.738480	-1.708130	-1.838359
C	-1.596287	-2.368311	-0.705807
C	-2.967923	-1.654208	1.956393
C	-1.552680	0.553788	0.392609
C	-3.258838	-1.056944	3.114888
C	-2.782094	-1.600530	4.424675
C	-4.079488	0.201680	3.169181
C	-0.450029	2.653985	0.629590
C	0.622295	2.661396	-0.421613
C	1.672779	1.752987	-0.362207
C	0.543959	3.555670	-1.485685
C	2.613785	1.719390	-1.382847
C	1.506862	3.534272	-2.482856
C	2.538875	2.608602	-2.445148
C	3.515745	-0.429614	-0.929411
C	2.372859	-1.176344	-1.193745
C	4.586820	-0.993910	-0.249727
C	2.309620	-2.492369	-0.758808
C	4.512268	-2.314117	0.169682
C	3.373052	-3.067802	-0.076501
H	-4.557976	-1.060522	0.610334
H	-3.433761	0.625200	-0.649991
H	-3.219956	-1.484707	-2.773099
H	-4.626640	-1.076231	-1.791742
H	-4.074755	-2.746126	-1.886174
H	-0.997961	-2.122133	-1.585354
H	-1.894102	-3.414970	-0.798223
H	-0.953507	-2.287223	0.165292
H	-2.361786	-2.554885	1.965499
H	-2.162911	-0.868312	4.950058
H	-2.196622	-2.512235	4.304438
H	-3.622651	-1.823857	5.087483
H	-4.127355	0.607874	4.179669
H	-5.108545	0.029315	2.842875
H	-3.672273	0.981895	2.521772
H	-0.073547	2.294994	1.588042
H	-0.848480	3.656582	0.779260
H	1.749880	1.073324	0.476774
H	-0.266919	4.272653	-1.530162
H	1.451161	4.236357	-3.304672
H	3.285259	2.578605	-3.229263
H	1.539154	-0.746957	-1.735047
H	5.473010	-0.402313	-0.055656
H	1.419193	-3.073078	-0.963521
H	5.350391	-2.750777	0.697617
H	3.314018	-4.094854	0.258778

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	1.336682
O1	C14	1.435446
O2	C10	1.208156
O3	C18	1.366172
O3	C21	1.367901
C4	C5	1.487078
C4	C7	1.511000
C4	C8	1.509107
C4	C6	1.517902
C5	C6	1.534554
C5	H27	1.087728
C5	C9	1.481671
C6	C10	1.471607
C6	H28	1.083813
C7	H29	1.092027
C7	H31	1.092155
C7	H30	1.091008
C8	H33	1.092122
C8	H32	1.091879
C8	H34	1.085613
C9	H35	1.085681
C9	C11	1.335465
C11	C13	1.503512
C11	C12	1.496099
C12	H38	1.093492
C12	H37	1.090156
C12	H36	1.093416
C13	H41	1.092565
C13	H39	1.090124
C13	H40	1.093226
C14	H43	1.089204
C14	C15	1.501653
C14	H42	1.090524
C15	C16	1.390055
C15	C17	1.392161
C16	C18	1.388642
C16	H44	1.082486
C17	C19	1.386359
C17	H45	1.083312
C18	C20	1.387369
C19	C20	1.386845
C19	H46	1.082316
C20	H47	1.082971
C21	C22	1.390563
C21	C23	1.388381
C22	C24	1.387477
C22	H48	1.082795
C23	C25	1.387230
C23	H49	1.083044
C24	C26	1.388364
C24	H50	1.082585
C25	C26	1.387970
C25	H51	1.082514
C26	H52	1.082004

Solvation input


CPCM Dielectric	-0.02512835Eh
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	-1117.86453494	Eh
Nuclear Repulsion	2306.07435330	Eh
Electronic Energy	-3423.93888824	Eh
One Electron Energy	-6102.41194827	Eh
Two Electron Energy	2678.47306003	Eh
Potential Energy	-2230.67400103	Eh
Kinetic Energy	1112.80946610	Eh
Virial Ratio	2.00454262
Dispersion correction	-0.026449445	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-23.51868	22.25819	-1.26049
y	-12.00532	12.32501	0.31969
z	9.53848	-9.67249	-0.13402
μ [Debye]			3.32286

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1117.86453494	Eh
Final Single Point Energy	-1117.89098438
CPCM Dielectric	-0.02512835	Eh
Nuclear Repulsion	2306.0743533	Eh
Dispersion correction	-0.026449445	Eh

Report data

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