Phenothrin_RR_CONF412_octanol

Title:	Phenothrin_RR_CONF412_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/417373
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_CONF412_octanol
O	-0.181168	-0.684066	1.666935
O	-0.541731	-2.616692	0.604882
O	3.893163	1.538644	-0.880470
C	-2.505674	-0.784203	-1.046021
C	-3.270700	-1.677812	-0.116604
C	-2.131296	-0.837065	0.426601
C	-3.122234	0.508840	-1.522621
C	-1.621199	-1.425138	-2.087708
C	-4.650844	-1.388610	0.316610
C	-0.894559	-1.495737	0.886830
C	-5.647597	-2.269572	0.456505
C	-7.003926	-1.821128	0.912825
C	-5.542116	-3.740334	0.191366
C	1.093186	-1.149435	2.132243
C	2.134391	-1.044226	1.054881
C	2.509282	0.219414	0.603241
C	2.712849	-2.177619	0.500701
C	3.451858	0.338331	-0.407612
C	3.667193	-2.045562	-0.500038
C	4.034605	-0.795120	-0.965148
C	3.134025	2.666613	-0.699580
C	1.865806	2.770373	-1.256928
C	3.690787	3.721989	0.005289
C	1.151692	3.948390	-1.097512
C	2.969436	4.899776	0.149410
C	1.698740	5.015391	-0.395575
H	-3.021772	-2.728054	-0.221943
H	-2.409293	0.044263	0.994616
H	-2.345868	1.191729	-1.873934
H	-3.683582	1.028487	-0.747227
H	-3.801260	0.324665	-2.357958
H	-2.190497	-1.574966	-3.007530
H	-1.232606	-2.395743	-1.787573
H	-0.771371	-0.783036	-2.329988
H	-4.867729	-0.350116	0.549917
H	-7.769965	-2.068047	0.172654
H	-7.045683	-0.746791	1.093165
H	-7.295094	-2.328353	1.836891
H	-4.555088	-4.063826	-0.132759
H	-6.256807	-4.043093	-0.578600
H	-5.799313	-4.311023	1.087779
H	1.019098	-2.167830	2.516292
H	1.333451	-0.493338	2.968363
H	2.066996	1.099928	1.054199
H	2.422889	-3.160857	0.848162
H	4.120242	-2.927661	-0.933553
H	4.772081	-0.691279	-1.751280
H	1.440536	1.942680	-1.811527
H	4.680690	3.623730	0.433105
H	0.163514	4.033067	-1.531116
H	3.403851	5.726455	0.696659
H	1.138448	5.933927	-0.279923

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	1.434245
O1	C10	1.332779
O2	C10	1.208521
O3	C21	1.371614
O3	C18	1.363487
C4	C7	1.509720
C4	C8	1.509373
C4	C6	1.520384
C4	C5	1.499206
C5	H27	1.084467
C5	C9	1.475164
C5	C6	1.516631
C6	C10	1.474848
C6	H28	1.084741
C7	H30	1.089211
C7	H29	1.092018
C7	H31	1.092147
C8	H34	1.092338
C8	H32	1.092072
C8	H33	1.087731
C9	H35	1.086251
C9	C11	1.337603
C11	C13	1.498188
C11	C12	1.499653
C12	H36	1.093452
C12	H38	1.093597
C12	H37	1.090168
C13	H41	1.093340
C13	H40	1.093295
C13	H39	1.088085
C14	H43	1.089627
C14	H42	1.090922
C14	C15	1.501961
C15	C16	1.393308
C15	C17	1.387915
C16	H44	1.083644
C16	C18	1.387233
C17	C19	1.389133
C17	H45	1.082388
C18	C20	1.391097
C19	C20	1.383808
C19	H46	1.082260
C20	H47	1.082893
C21	C22	1.389166
C21	C23	1.385873
C22	C24	1.386757
C22	H48	1.083287
C23	H49	1.082862
C23	C25	1.388633
C24	C26	1.389413
C24	H50	1.082441
C25	C26	1.387459
C25	H51	1.082403
C26	H52	1.082133

Solvation input


CPCM Dielectric	-0.02528174Eh
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	-1117.87089434	Eh
Nuclear Repulsion	2228.21750178	Eh
Electronic Energy	-3346.08839611	Eh
One Electron Energy	-5946.06773908	Eh
Two Electron Energy	2599.97934296	Eh
Potential Energy	-2230.67706047	Eh
Kinetic Energy	1112.80616613	Eh
Virial Ratio	2.00455131
Dispersion correction	-0.023746882	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-33.24761	32.46900	-0.77862
y	-7.84340	8.77866	0.93526
z	-3.89254	4.16475	0.27221
μ [Debye]			3.16967

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1117.87089434	Eh
Final Single Point Energy	-1117.89464122
CPCM Dielectric	-0.02528174	Eh
Nuclear Repulsion	2228.21750178	Eh
Dispersion correction	-0.023746882	Eh

Report data

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