Phenothrin_RS_CONF372_octanol

Title:	Phenothrin_RS_CONF372_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/416936
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_CONF372_octanol
O	-2.396514	1.839911	-1.519041
O	-1.985081	-0.340429	-1.745086
O	3.247902	0.210341	-1.464082
C	-4.525666	-0.881065	-0.078231
C	-3.728248	-0.133830	0.952624
C	-3.883203	0.420209	-0.473646
C	-6.029031	-0.811159	0.068082
C	-4.063875	-2.217780	-0.607108
C	-2.412312	-0.582621	1.442967
C	-2.676853	0.549342	-1.313394
C	-1.914440	-0.391692	2.670533
C	-0.538002	-0.879191	3.013384
C	-2.617717	0.307608	3.793551
C	-1.141688	2.142789	-2.130825
C	0.013105	1.821585	-1.222072
C	1.106240	1.121830	-1.711963
C	-0.001905	2.227900	0.110118
C	2.190164	0.850561	-0.886089
C	1.079264	1.940983	0.928168
C	2.185783	1.258301	0.441138
C	4.052069	-0.607458	-0.715760
C	3.524623	-1.605528	0.094858
C	5.423867	-0.447610	-0.842549
C	4.387954	-2.441021	0.787791
C	6.276381	-1.299111	-0.152908
C	5.764058	-2.293302	0.668419
H	-4.322771	0.416649	1.672416
H	-4.545310	1.276534	-0.542562
H	-6.359249	0.155092	0.452806
H	-6.386565	-1.580852	0.755055
H	-6.521582	-0.969762	-0.893878
H	-2.987513	-2.357348	-0.607274
H	-4.416066	-2.370548	-1.628968
H	-4.494936	-3.010833	0.007291
H	-1.777217	-1.105507	0.736111
H	0.085020	-0.063669	3.390930
H	-0.027955	-1.319900	2.156395
H	-0.571949	-1.630674	3.807691
H	-2.107002	1.242077	4.043398
H	-2.595423	-0.304900	4.698927
H	-3.659140	0.547039	3.586978
H	-1.186023	3.214280	-2.328266
H	-1.040588	1.634163	-3.091734
H	1.121606	0.781582	-2.740950
H	-0.849483	2.768638	0.512205
H	1.071876	2.262808	1.961645
H	3.026176	1.057676	1.093137
H	2.452976	-1.735583	0.183640
H	5.819996	0.332990	-1.480100
H	3.978494	-3.218768	1.419571
H	7.346964	-1.176173	-0.255112
H	6.431278	-2.951945	1.208849

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	1.336581
O1	C14	1.428497
O2	C10	1.206896
O3	C18	1.364832
O3	C21	1.369476
C4	C5	1.502297
C4	C8	1.509890
C4	C7	1.512085
C4	C6	1.504136
C5	C6	1.537926
C5	H27	1.083783
C5	C9	1.474292
C6	H28	1.084632
C6	C10	1.475511
C7	H30	1.091874
C7	H31	1.092304
C7	H29	1.091191
C8	H34	1.091894
C8	H32	1.085373
C8	H33	1.091593
C9	C11	1.338375
C9	H35	1.084620
C11	C13	1.498262
C11	C12	1.499928
C12	H37	1.090322
C12	H38	1.093985
C12	H36	1.093514
C13	H41	1.088376
C13	H39	1.093840
C13	H40	1.093329
C14	H42	1.090432
C14	H43	1.091910
C14	C15	1.504178
C15	C17	1.392856
C15	C16	1.387298
C16	C18	1.389441
C16	H44	1.083891
C17	H45	1.082802
C17	C19	1.385804
C18	C20	1.388453
C19	C20	1.388394
C19	H46	1.082451
C20	H47	1.082411
C21	C23	1.386887
C21	C22	1.389764
C22	C24	1.386919
C22	H48	1.083155
C23	H49	1.082925
C23	C25	1.388322
C24	H50	1.082448
C24	C26	1.389148
C25	C26	1.387613
C25	H51	1.082454
C26	H52	1.082154

Solvation input


CPCM Dielectric	-0.02614229Eh
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	-1117.86618234	Eh
Nuclear Repulsion	2279.78098974	Eh
Electronic Energy	-3397.64717208	Eh
One Electron Energy	-6049.69037188	Eh
Two Electron Energy	2652.04319980	Eh
Potential Energy	-2230.66521483	Eh
Kinetic Energy	1112.79903249	Eh
Virial Ratio	2.00455352
Dispersion correction	-0.026367934	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-20.36117	19.93596	-0.42521
y	-7.28473	7.88612	0.60139
z	16.87830	-15.62316	1.25514
μ [Debye]			3.69903

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1117.86618234	Eh
Final Single Point Energy	-1117.89255027
CPCM Dielectric	-0.02614229	Eh
Nuclear Repulsion	2279.78098974	Eh
Dispersion correction	-0.026367934	Eh

Report data

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