Phenothrin_RS_CONF102_octanol

Title:	Phenothrin_RS_CONF102_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/417054
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_CONF102_octanol
O	-1.880656	0.507573	-1.148423
O	-2.586640	2.351113	-0.115446
O	2.863526	1.138588	0.796544
C	-4.235394	-0.862836	0.296665
C	-2.965476	-1.197066	1.004218
C	-3.308929	0.267040	0.717471
C	-5.514273	-0.960231	1.095693
C	-4.435282	-1.211284	-1.157792
C	-1.848970	-1.929201	0.360589
C	-2.570542	1.144580	-0.207758
C	-0.654760	-2.141433	0.920216
C	0.401440	-2.941529	0.220954
C	-0.259540	-1.602992	2.261422
C	-1.132607	1.296817	-2.072464
C	0.077229	1.935528	-1.449567
C	0.911770	1.198350	-0.615249
C	0.383323	3.260823	-1.735104
C	2.046040	1.795255	-0.082128
C	1.521665	3.844022	-1.198800
C	2.362210	3.114737	-0.373016
C	3.293636	-0.131874	0.540293
C	3.540578	-0.936962	1.645487
C	3.541041	-0.601567	-0.744391
C	4.034593	-2.219750	1.462916
C	4.027017	-1.891586	-0.910903
C	4.275587	-2.706150	0.185044
H	-3.088319	-1.423591	2.059470
H	-3.656001	0.828904	1.577188
H	-5.360557	-0.706059	2.145371
H	-5.913720	-1.976021	1.056771
H	-6.278567	-0.288298	0.699674
H	-5.158933	-0.532443	-1.613637
H	-4.841545	-2.221647	-1.239830
H	-3.531200	-1.176351	-1.759035
H	-2.034722	-2.356587	-0.619695
H	1.272250	-2.320650	-0.006566
H	0.042706	-3.370484	-0.714952
H	0.762471	-3.759756	0.850282
H	-0.220349	-2.401654	3.008755
H	-0.933351	-0.832531	2.634508
H	0.744358	-1.173152	2.222566
H	-1.768359	2.049002	-2.543515
H	-0.830418	0.590011	-2.845861
H	0.674996	0.167370	-0.374992
H	-0.273036	3.840059	-2.372658
H	1.756836	4.876515	-1.422181
H	3.250709	3.564521	0.051900
H	3.351293	-0.555616	2.641308
H	3.365644	0.023701	-1.610764
H	4.225572	-2.842213	2.327656
H	4.217762	-2.256564	-1.912047
H	4.655394	-3.709566	0.044710

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	1.329124
O1	C14	1.427002
O2	C10	1.210166
O3	C21	1.365552
O3	C18	1.368049
C4	C8	1.508912
C4	C5	1.491654
C4	C7	1.511113
C4	C6	1.520538
C5	H27	1.086260
C5	C9	1.482183
C5	C6	1.530944
C6	C10	1.473547
C6	H28	1.084096
C7	H30	1.092201
C7	H31	1.092003
C7	H29	1.090897
C8	H34	1.086314
C8	H33	1.092068
C8	H32	1.091921
C9	C11	1.335800
C9	H35	1.085412
C11	C13	1.498316
C11	C12	1.498225
C12	H37	1.090235
C12	H38	1.093569
C12	H36	1.093419
C13	H40	1.089415
C13	H39	1.094488
C13	H41	1.092741
C14	H43	1.090429
C14	H42	1.091720
C14	C15	1.503215
C15	C17	1.389832
C15	C16	1.391394
C16	H44	1.084760
C16	C18	1.388194
C17	C19	1.386927
C17	H45	1.082957
C18	C20	1.387664
C19	H46	1.082241
C19	C20	1.385746
C20	H47	1.082723
C21	C22	1.389461
C21	C23	1.390048
C22	H48	1.083011
C22	C24	1.386697
C23	C25	1.388542
C23	H49	1.082740
C24	H50	1.082455
C24	C26	1.388388
C25	H51	1.082535
C25	C26	1.387949
C26	H52	1.082031

Solvation input


CPCM Dielectric	-0.02682761Eh
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	-1117.86411286	Eh
Nuclear Repulsion	2358.37118237	Eh
Electronic Energy	-3476.23529524	Eh
One Electron Energy	-6206.31662040	Eh
Two Electron Energy	2730.08132516	Eh
Potential Energy	-2230.67070243	Eh
Kinetic Energy	1112.80658957	Eh
Virial Ratio	2.00454484
Dispersion correction	-0.029805016	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-14.67004	14.69976	0.02972
y	-17.07790	15.62207	-1.45584
z	2.35988	-3.02319	-0.66331
μ [Debye]			4.06714

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1117.86411286	Eh
Final Single Point Energy	-1117.89391788
CPCM Dielectric	-0.02682761	Eh
Nuclear Repulsion	2358.37118237	Eh
Dispersion correction	-0.029805016	Eh

Report data

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