Phenothrin_RR_CONF533_octanol

Title:	Phenothrin_RR_CONF533_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/417347
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_CONF533_octanol
O	-0.132223	-1.776504	1.436123
O	-0.589003	-2.977015	-0.395741
O	3.511745	2.117198	0.975552
C	-3.031564	-0.996380	-0.483518
C	-3.476434	-2.355173	-0.035544
C	-2.311947	-1.696941	0.661345
C	-3.868351	0.199052	-0.099431
C	-2.373977	-0.851170	-1.833340
C	-4.743789	-2.560955	0.708755
C	-0.948198	-2.232008	0.486347
C	-5.890921	-2.972371	0.162403
C	-7.121461	-3.173314	0.993283
C	-6.051680	-3.265013	-1.297881
C	1.255548	-2.139427	1.378605
C	2.026096	-1.161202	0.539624
C	2.401333	0.058826	1.092455
C	2.348209	-1.439544	-0.784073
C	3.107186	0.981008	0.335346
C	3.050742	-0.507378	-1.535040
C	3.439419	0.704554	-0.985494
C	3.541650	3.320886	0.328520
C	2.549954	3.717995	-0.560700
C	4.584432	4.178042	0.653100
C	2.616892	4.983139	-1.127118
C	4.631409	5.443729	0.087485
C	3.652895	5.850992	-0.808519
H	-3.195368	-3.158098	-0.710974
H	-2.509744	-1.277834	1.642628
H	-4.288529	0.115506	0.902026
H	-4.701219	0.318750	-0.795721
H	-3.275495	1.114673	-0.134973
H	-1.875767	-1.757655	-2.169944
H	-1.637714	-0.044530	-1.829399
H	-3.129081	-0.599630	-2.581440
H	-4.725030	-2.359282	1.776220
H	-7.940435	-2.539777	0.642092
H	-6.949256	-2.947636	2.045821
H	-7.479712	-4.204197	0.925333
H	-6.290062	-4.320377	-1.461329
H	-5.165757	-3.027768	-1.886224
H	-6.886980	-2.694715	-1.714182
H	1.377432	-3.159450	1.013703
H	1.595100	-2.109805	2.412803
H	2.160520	0.288819	2.124258
H	2.061329	-2.384168	-1.226943
H	3.309739	-0.727926	-2.562149
H	4.004447	1.413020	-1.578111
H	1.727448	3.058463	-0.808181
H	5.348854	3.856664	1.349738
H	1.844144	5.291370	-1.819413
H	5.444269	6.110290	0.346002
H	3.694195	6.837064	-1.252097

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	1.435594
O1	C10	1.332431
O2	C10	1.209188
O3	C21	1.366898
O3	C18	1.365452
C4	C5	1.498302
C4	C8	1.508485
C4	C7	1.508905
C4	C6	1.522940
C5	C6	1.508295
C5	H27	1.086228
C5	C9	1.484088
C6	H28	1.085215
C6	C10	1.475375
C7	H31	1.091377
C7	H29	1.089241
C7	H30	1.092161
C8	H33	1.092139
C8	H32	1.087764
C8	H34	1.092295
C9	C11	1.335543
C9	H35	1.086511
C11	C12	1.498322
C11	C13	1.497969
C12	H37	1.090147
C12	H36	1.093354
C12	H38	1.093472
C13	H40	1.089629
C13	H41	1.093742
C13	H39	1.094228
C14	C15	1.501518
C14	H43	1.088916
C14	H42	1.090163
C15	C16	1.391004
C15	C17	1.390469
C16	H44	1.084207
C16	C18	1.386312
C17	C19	1.387962
C17	H45	1.082011
C18	C20	1.389757
C19	C20	1.386308
C19	H46	1.081977
C20	H47	1.082763
C21	C23	1.388331
C21	C22	1.389917
C22	C24	1.387768
C22	H48	1.082934
C23	C25	1.387116
C23	H49	1.083019
C24	C26	1.388516
C24	H50	1.082321
C25	H51	1.082532
C25	C26	1.387867
C26	H52	1.082037

Solvation input


CPCM Dielectric	-0.02370420Eh
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	-1117.86944901	Eh
Nuclear Repulsion	2165.64851992	Eh
Electronic Energy	-3283.51796893	Eh
One Electron Energy	-5820.86592078	Eh
Two Electron Energy	2537.34795185	Eh
Potential Energy	-2230.67743862	Eh
Kinetic Energy	1112.80798961	Eh
Virial Ratio	2.00454837
Dispersion correction	-0.023365060	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-35.08961	34.56867	-0.52094
y	-8.25250	9.02150	0.76900
z	-6.82016	6.70295	-0.11722
μ [Debye]			2.37964

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1117.86944901	Eh
Final Single Point Energy	-1117.89281407
CPCM Dielectric	-0.0237042	Eh
Nuclear Repulsion	2165.64851992	Eh
Dispersion correction	-0.023365060	Eh

Report data

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