Phenothrin_RR_CONF839_octanol

Title:	Phenothrin_RR_CONF839_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/417292
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_CONF839_octanol
O	-0.018716	-1.900358	-0.514473
O	0.299355	-2.403278	1.634681
O	3.377516	1.768114	0.534078
C	-2.201231	0.018953	0.566747
C	-2.803635	-1.216693	-0.032241
C	-1.725911	-1.352637	1.021671
C	-2.995071	0.797101	1.588004
C	-1.351756	0.908056	-0.307610
C	-4.179318	-1.668236	0.283520
C	-0.391980	-1.929339	0.764033
C	-5.216418	-1.643560	-0.558862
C	-6.564667	-2.146621	-0.140845
C	-5.147235	-1.119229	-1.960284
C	1.239789	-2.469251	-0.856624
C	2.426502	-1.635880	-0.451601
C	2.305209	-0.286085	-0.147387
C	3.682374	-2.234575	-0.438647
C	3.437414	0.454605	0.170001
C	4.804974	-1.482643	-0.126941
C	4.694250	-0.134768	0.176741
C	2.337878	2.558095	0.117853
C	1.630090	3.257311	1.083549
C	2.040193	2.708768	-1.231143
C	0.620375	4.127052	0.692503
C	1.020438	3.570251	-1.607294
C	0.308685	4.283010	-0.650417
H	-2.472954	-1.415004	-1.046502
H	-2.076960	-1.625626	2.011396
H	-3.571047	0.156400	2.255185
H	-3.696038	1.471881	1.091793
H	-2.332438	1.406344	2.206010
H	-1.980802	1.683136	-0.751112
H	-0.869981	0.379301	-1.127175
H	-0.580176	1.412768	0.277451
H	-4.345106	-2.050442	1.286967
H	-6.905076	-2.952391	-0.796887
H	-7.317764	-1.356616	-0.208314
H	-6.565380	-2.524379	0.881789
H	-5.421113	-1.893514	-2.681827
H	-4.165725	-0.737395	-2.235781
H	-5.864960	-0.305853	-2.097464
H	1.210451	-2.559712	-1.943446
H	1.327333	-3.479600	-0.450574
H	1.335085	0.191871	-0.147069
H	3.783649	-3.288252	-0.669444
H	5.780964	-1.950545	-0.119228
H	5.569178	0.452812	0.424679
H	1.873637	3.128200	2.130799
H	2.601316	2.166250	-1.982300
H	0.070916	4.676759	1.445888
H	0.787787	3.690448	-2.657605
H	-0.482863	4.956605	-0.951500

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	1.422864
O1	C10	1.332195
O2	C10	1.208549
O3	C18	1.364348
O3	C21	1.370460
C4	C7	1.509524
C4	C8	1.508845
C4	C5	1.499499
C4	C6	1.521231
C5	C9	1.481924
C5	C6	1.513506
C5	H27	1.085082
C6	H28	1.085041
C6	C10	1.475918
C7	H31	1.091875
C7	H30	1.092203
C7	H29	1.089668
C8	H34	1.091955
C8	H33	1.087831
C8	H32	1.092310
C9	H35	1.086496
C9	C11	1.336336
C11	C13	1.497896
C11	C12	1.498527
C12	H37	1.093533
C12	H36	1.093405
C12	H38	1.090175
C13	H41	1.093402
C13	H40	1.088604
C13	H39	1.093229
C14	C15	1.505602
C14	H42	1.090975
C14	H43	1.092404
C15	C16	1.388958
C15	C17	1.391337
C16	H44	1.081472
C16	C18	1.389692
C17	H45	1.083402
C17	C19	1.386648
C18	C20	1.388180
C19	C20	1.386091
C19	H46	1.082381
C20	H47	1.082692
C21	C23	1.389643
C21	C22	1.386519
C22	H48	1.082921
C22	C24	1.388845
C23	H49	1.083246
C23	C25	1.386918
C24	H50	1.082438
C24	C26	1.387410
C25	H51	1.082463
C25	C26	1.389328
C26	H52	1.082095

Solvation input


CPCM Dielectric	-0.02760548Eh
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	-1117.86768866	Eh
Nuclear Repulsion	2299.75947979	Eh
Electronic Energy	-3417.62716845	Eh
One Electron Energy	-6088.84847528	Eh
Two Electron Energy	2671.22130683	Eh
Potential Energy	-2230.66629318	Eh
Kinetic Energy	1112.79860452	Eh
Virial Ratio	2.00455526
Dispersion correction	-0.027361874	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-32.10317	30.87163	-1.23154
y	-0.34415	0.84525	0.50110
z	-5.18896	3.64179	-1.54717
μ [Debye]			5.18522

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1117.86768866	Eh
Final Single Point Energy	-1117.89505053
CPCM Dielectric	-0.02760548	Eh
Nuclear Repulsion	2299.75947979	Eh
Dispersion correction	-0.027361874	Eh

Report data

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