Phenothrin_RR_CONF404_octanol

Title:	Phenothrin_RR_CONF404_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/410558
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_CONF404_octanol
O	-0.236672	-2.213187	-1.326430
O	-1.441238	-0.363587	-0.981575
O	3.696495	2.282411	-0.844837
C	-2.799462	-2.287148	1.141700
C	-3.708344	-2.077018	-0.032899
C	-2.272196	-2.496500	-0.268798
C	-2.935499	-3.533700	1.982349
C	-2.377531	-1.080685	1.944286
C	-4.790687	-3.018766	-0.381962
C	-1.313107	-1.559881	-0.881075
C	-6.053381	-2.705538	-0.690477
C	-7.043057	-3.775800	-1.042990
C	-6.605908	-1.313209	-0.730407
C	0.816677	-1.443712	-1.895506
C	1.603595	-0.676047	-0.868957
C	2.246999	0.490948	-1.260589
C	1.745289	-1.130257	0.438536
C	3.039395	1.188654	-0.360303
C	2.525288	-0.413315	1.334287
C	3.182708	0.745229	0.948462
C	3.906667	3.373869	-0.046041
C	5.169988	3.946280	-0.068071
C	2.884320	3.935699	0.709292
C	5.411054	5.095643	0.671740
C	3.142340	5.078836	1.451584
C	4.402170	5.663526	1.436860
H	-3.903095	-1.033063	-0.254063
H	-2.113687	-3.535178	-0.538719
H	-3.159375	-4.423126	1.394681
H	-3.732023	-3.414857	2.720135
H	-2.009159	-3.727758	2.526727
H	-1.379995	-1.218127	2.367292
H	-3.068502	-0.937848	2.777709
H	-2.372841	-0.158772	1.366749
H	-4.518304	-4.070334	-0.394592
H	-7.465278	-3.608851	-2.037839
H	-7.886881	-3.775799	-0.347519
H	-6.598547	-4.771139	-1.030961
H	-5.914551	-0.552160	-0.374010
H	-7.511867	-1.243567	-0.123112
H	-6.899464	-1.043981	-1.748734
H	0.436694	-0.775801	-2.671977
H	1.459633	-2.177359	-2.384131
H	2.136822	0.862889	-2.273006
H	1.256589	-2.038335	0.767551
H	2.634295	-0.767467	2.351306
H	3.799602	1.282196	1.657754
H	5.954776	3.498402	-0.664897
H	1.895296	3.494275	0.715783
H	6.396360	5.543283	0.652298
H	2.346839	5.518274	2.039627
H	4.594287	6.557408	2.015543

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	1.423195
O1	C10	1.335613
O2	C10	1.207326
O3	C21	1.368769
O3	C18	1.364866
C4	C8	1.509213
C4	C5	1.499968
C4	C7	1.509665
C4	C6	1.520310
C5	H27	1.084750
C5	C9	1.476550
C5	C6	1.514640
C6	H28	1.084820
C6	C10	1.473767
C7	H31	1.091839
C7	H30	1.092201
C7	H29	1.089290
C8	H34	1.087885
C8	H32	1.092201
C8	H33	1.091988
C9	C11	1.337045
C9	H35	1.086346
C11	C12	1.499728
C11	C13	1.498486
C12	H36	1.093557
C12	H38	1.090153
C12	H37	1.093489
C13	H40	1.092895
C13	H41	1.093457
C13	H39	1.088204
C14	C15	1.504112
C14	H42	1.092428
C14	H43	1.091048
C15	C16	1.388964
C15	C17	1.391374
C16	C18	1.387516
C16	H44	1.084190
C17	C19	1.387362
C17	H45	1.082444
C18	C20	1.389255
C19	C20	1.386826
C19	H46	1.082420
C20	H47	1.082583
C21	C23	1.389739
C21	C22	1.387126
C22	C24	1.387973
C22	H48	1.082907
C23	C25	1.387204
C23	H49	1.083082
C24	H50	1.082399
C24	C26	1.387713
C25	C26	1.388975
C25	H51	1.082461
C26	H52	1.082039

Solvation input


CPCM Dielectric	-0.02623104Eh
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	-1117.87086676	Eh
Nuclear Repulsion	2157.36008732	Eh
Electronic Energy	-3275.23095408	Eh
One Electron Energy	-5804.45480727	Eh
Two Electron Energy	2529.22385319	Eh
Potential Energy	-2230.67172193	Eh
Kinetic Energy	1112.80085517	Eh
Virial Ratio	2.00455608
Dispersion correction	-0.023205711	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-33.28687	33.10634	-0.18053
y	-15.69170	14.89114	-0.80056
z	7.89877	-7.20475	0.69403
μ [Debye]			2.73189

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1117.87086676	Eh
Final Single Point Energy	-1117.89407247
CPCM Dielectric	-0.02623104	Eh
Nuclear Repulsion	2157.36008732	Eh
Dispersion correction	-0.023205711	Eh

Report data

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