Phenothrin_RS_CONF564_octanol

Title:	Phenothrin_RS_CONF564_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/405937
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_CONF564_octanol
O	-1.142612	1.469272	1.630517
O	-2.346834	1.573317	-0.243845
O	2.958044	0.113852	-1.144014
C	-4.015370	-0.746091	1.007761
C	-2.883949	-1.473599	0.350480
C	-2.597281	-0.282643	1.271750
C	-4.678594	-1.434125	2.177458
C	-4.978803	0.078664	0.191730
C	-2.627690	-1.438015	-1.101604
C	-2.050938	0.991573	0.772645
C	-2.315681	-2.492495	-1.864474
C	-2.069413	-2.321866	-3.334119
C	-2.167870	-3.902136	-1.375095
C	-0.473892	2.678470	1.275843
C	0.480579	2.498042	0.127912
C	1.291712	1.370038	0.059559
C	0.572503	3.474261	-0.857017
C	2.186155	1.231711	-0.993054
C	1.475969	3.327234	-1.899346
C	2.289261	2.207956	-1.974441
C	3.560274	-0.459271	-0.058263
C	3.576550	-1.845710	-0.000237
C	4.190714	0.298601	0.921648
C	4.234181	-2.477426	1.045750
C	4.835057	-0.346868	1.967104
C	4.861104	-1.733702	2.035701
H	-2.620297	-2.408971	0.831196
H	-2.199346	-0.562591	2.240067
H	-5.137046	-0.707093	2.851286
H	-3.969261	-2.024567	2.759178
H	-5.465152	-2.108304	1.831799
H	-4.554777	0.492132	-0.718463
H	-5.372387	0.908578	0.781752
H	-5.826735	-0.544869	-0.099219
H	-2.699132	-0.476724	-1.595895
H	-1.077821	-2.690751	-3.611244
H	-2.138937	-1.280185	-3.647365
H	-2.787047	-2.899405	-3.923388
H	-2.535908	-4.063012	-0.363711
H	-1.119376	-4.212249	-1.399130
H	-2.705433	-4.591587	-2.030422
H	0.068199	2.963118	2.178469
H	-1.192294	3.471952	1.059792
H	1.220349	0.596976	0.815943
H	-0.067623	4.346723	-0.813195
H	1.545118	4.088621	-2.665458
H	2.992350	2.085850	-2.788720
H	3.082783	-2.423490	-0.771635
H	4.188973	1.380504	0.871900
H	4.248371	-3.558984	1.087359
H	5.326870	0.243625	2.729496
H	5.368400	-2.229720	2.852635

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	1.337609
O1	C14	1.426583
O2	C10	1.207987
O3	C21	1.367482
O3	C18	1.366825
C4	C6	1.515074
C4	C8	1.508088
C4	C5	1.497130
C4	C7	1.510446
C5	C9	1.474952
C5	H27	1.084214
C5	C6	1.532740
C6	H28	1.083679
C6	C10	1.473507
C7	H30	1.090951
C7	H31	1.092095
C7	H29	1.092153
C8	H33	1.091692
C8	H32	1.085912
C8	H34	1.091986
C9	C11	1.338375
C9	H35	1.083286
C11	C13	1.499476
C11	C12	1.499873
C12	H37	1.089980
C12	H38	1.093521
C12	H36	1.093677
C13	H40	1.093658
C13	H41	1.092598
C13	H39	1.088224
C14	C15	1.503767
C14	H42	1.090697
C14	H43	1.091968
C15	C16	1.391043
C15	C17	1.389798
C16	H44	1.083898
C16	C18	1.388221
C17	H45	1.082992
C17	C19	1.387198
C18	C20	1.388094
C19	H46	1.082321
C19	C20	1.385592
C20	H47	1.082725
C21	C23	1.389982
C21	C22	1.387748
C22	C24	1.387672
C22	H48	1.082908
C23	C25	1.387367
C23	H49	1.083048
C24	C26	1.387862
C24	H50	1.082451
C25	C26	1.388774
C25	H51	1.082499
C26	H52	1.082019

Solvation input


CPCM Dielectric	-0.02606133Eh
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	-1117.86721369	Eh
Nuclear Repulsion	2265.10740394	Eh
Electronic Energy	-3382.97461764	Eh
One Electron Energy	-6020.39161290	Eh
Two Electron Energy	2637.41699526	Eh
Potential Energy	-2230.66900758	Eh
Kinetic Energy	1112.80179389	Eh
Virial Ratio	2.00455195
Dispersion correction	-0.023738402	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-22.00397	22.13230	0.12833
y	-15.19541	14.73066	-0.46475
z	-1.38972	2.60056	1.21083
μ [Debye]			3.31271

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1117.86721369	Eh
Final Single Point Energy	-1117.89095209
CPCM Dielectric	-0.02606133	Eh
Nuclear Repulsion	2265.10740394	Eh
Dispersion correction	-0.023738402	Eh

Report data

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