Phenothrin_RR_CONF90_octanol

Title:	Phenothrin_RR_CONF90_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/461894
Program:	Orca 5.0.2 - RELEASE
Author:	Alcamí, Manuel
Formula:	C23H26O3
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

52
Phenothrin_RR_CONF90_octanol
O	0.198065	-2.322087	0.542907
O	0.668759	-2.570875	-1.622432
O	2.838697	2.081968	0.642869
C	-2.736082	-2.576052	-0.444692
C	-2.397626	-1.179526	-0.013742
C	-1.512400	-1.888803	-1.024335
C	-3.871066	-2.815262	-1.411893
C	-2.590439	-3.692530	0.560786
C	-3.169948	0.002115	-0.442685
C	-0.119970	-2.293328	-0.749326
C	-3.447100	1.085136	0.292258
C	-4.244812	2.215825	-0.286083
C	-2.999251	1.303096	1.705688
C	1.544503	-2.653216	0.884066
C	2.509169	-1.565854	0.501972
C	2.190654	-0.234585	0.748230
C	3.732548	-1.887889	-0.073034
C	3.088381	0.761682	0.391474
C	4.633209	-0.884104	-0.397411
C	4.313489	0.446792	-0.179207
C	1.617369	2.629991	0.368815
C	0.825081	2.220207	-0.697979
C	1.217910	3.683507	1.181094
C	-0.371885	2.879178	-0.944142
C	0.025723	4.339543	0.915083
C	-0.775647	3.941220	-0.146268
H	-1.977088	-1.121543	0.983263
H	-1.631710	-1.577624	-2.056709
H	-4.829153	-2.820439	-0.887796
H	-3.756008	-3.786696	-1.897007
H	-3.928048	-2.065883	-2.200488
H	-3.552886	-3.875336	1.043352
H	-1.873305	-3.476172	1.349533
H	-2.288836	-4.622876	0.074456
H	-3.539549	-0.015420	-1.463962
H	-5.178212	2.359638	0.265344
H	-4.496140	2.052665	-1.334197
H	-3.699515	3.160509	-0.213221
H	-3.834762	1.631142	2.328601
H	-2.251324	2.100288	1.749184
H	-2.567041	0.421541	2.174857
H	1.835428	-3.606442	0.438034
H	1.525439	-2.787362	1.965976
H	1.246248	0.025809	1.212304
H	3.979130	-2.923275	-0.273074
H	5.585943	-1.136773	-0.844347
H	5.005021	1.235476	-0.447382
H	1.131411	1.404933	-1.341340
H	1.844096	3.991509	2.009218
H	-0.987757	2.560435	-1.775434
H	-0.277955	5.164831	1.546265
H	-1.705086	4.455570	-0.351464

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	1.427911
O1	C10	1.331105
O2	C10	1.208900
O3	C18	1.367003
O3	C21	1.366410
C4	C8	1.509543
C4	C5	1.500185
C4	C6	1.518451
C4	C7	1.510261
C5	H27	1.083620
C5	C6	1.519209
C5	C9	1.475381
C6	H28	1.084833
C6	C10	1.475849
C7	H30	1.091906
C7	H31	1.089357
C7	H29	1.092078
C8	H34	1.092257
C8	H32	1.092059
C8	H33	1.087756
C9	H35	1.086241
C9	C11	1.337867
C11	C13	1.498619
C11	C12	1.499760
C12	H36	1.093613
C12	H38	1.093200
C12	H37	1.090105
C13	H40	1.093984
C13	H41	1.088147
C13	H39	1.092572
C14	H42	1.091889
C14	C15	1.502975
C14	H43	1.090361
C15	C16	1.390817
C15	C17	1.389602
C16	H44	1.084008
C16	C18	1.387709
C17	H45	1.082979
C17	C19	1.387081
C18	C20	1.387704
C19	H46	1.082264
C19	C20	1.386044
C20	H47	1.082662
C21	C22	1.390573
C21	C23	1.388978
C22	C24	1.388368
C22	H48	1.082785
C23	H49	1.082942
C23	C25	1.386526
C24	C26	1.388366
C24	H50	1.082563
C25	C26	1.388280
C25	H51	1.082456
C26	H52	1.081905

Solvation input


CPCM Dielectric	-0.02711106Eh
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	-1117.86827571	Eh
Nuclear Repulsion	2339.61959828	Eh
Electronic Energy	-3457.48787400	Eh
One Electron Energy	-6168.69368747	Eh
Two Electron Energy	2711.20581348	Eh
Potential Energy	-2230.67376687	Eh
Kinetic Energy	1112.80549115	Eh
Virial Ratio	2.00454957
Dispersion correction	-0.028030216	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-28.18235	27.08534	-1.09701
y	-2.94125	2.85091	-0.09034
z	1.64464	-0.70223	0.94242
μ [Debye]			3.68318

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1117.86827571	Eh
Final Single Point Energy	-1117.89630593
CPCM Dielectric	-0.02711106	Eh
Nuclear Repulsion	2339.61959828	Eh
Dispersion correction	-0.028030216	Eh

Report data

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