Phenothrin_RR_CONF576_octanol

Title:	Phenothrin_RR_CONF576_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/417339
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_CONF576_octanol
O	-0.171655	-2.268872	-1.296075
O	-1.451089	-0.447479	-1.116079
O	2.585200	2.866137	-0.468235
C	-2.767892	-2.366466	1.061807
C	-3.687464	-2.111337	-0.097782
C	-2.271049	-2.567375	-0.361349
C	-2.937467	-3.620062	1.885082
C	-2.290965	-1.187525	1.874759
C	-4.812168	-3.010249	-0.428134
C	-1.295473	-1.634233	-0.956978
C	-6.083783	-2.651997	-0.635177
C	-7.126227	-3.679192	-0.962704
C	-6.600651	-1.247253	-0.565011
C	0.903161	-1.474238	-1.799339
C	1.489418	-0.576893	-0.744926
C	1.800466	0.738656	-1.058439
C	1.747562	-1.057948	0.535822
C	2.358709	1.571457	-0.097935
C	2.292227	-0.213121	1.490517
C	2.598752	1.105928	1.188218
C	3.643570	3.555472	0.058777
C	4.915889	3.000881	0.134761
C	3.414859	4.862560	0.462674
C	5.959510	3.767125	0.632440
C	4.471346	5.621673	0.946974
C	5.744276	5.077129	1.040811
H	-3.853281	-1.058626	-0.300414
H	-2.134027	-3.604621	-0.649250
H	-3.709205	-3.477906	2.645038
H	-2.007988	-3.865897	2.402702
H	-3.217655	-4.487547	1.288707
H	-1.290390	-1.364958	2.275921
H	-2.960104	-1.032751	2.723761
H	-2.265107	-0.257329	1.310366
H	-4.569244	-4.066141	-0.507659
H	-7.612868	-3.457856	-1.916553
H	-7.918111	-3.686939	-0.208504
H	-6.711501	-4.685494	-1.023436
H	-5.851553	-0.514100	-0.272078
H	-7.423468	-1.179268	0.151640
H	-7.010105	-0.937259	-1.530352
H	0.583188	-0.898173	-2.670389
H	1.642449	-2.200429	-2.138776
H	1.598051	1.127151	-2.049916
H	1.519790	-2.084132	0.796111
H	2.480774	-0.582435	2.490362
H	3.011539	1.754270	1.950477
H	5.096894	1.984407	-0.192426
H	2.418797	5.281679	0.393641
H	6.950115	3.335168	0.694178
H	4.291859	6.642105	1.260206
H	6.564008	5.669039	1.426091

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	1.428267
O1	C10	1.334436
O2	C10	1.207441
O3	C21	1.368602
O3	C18	1.365510
C4	C5	1.501782
C4	C8	1.509388
C4	C7	1.509318
C4	C6	1.520720
C5	H27	1.084784
C5	C9	1.477205
C5	C6	1.511182
C6	H28	1.085146
C6	C10	1.475560
C7	H30	1.091923
C7	H29	1.092392
C7	H31	1.089357
C8	H34	1.088335
C8	H32	1.092503
C8	H33	1.092019
C9	C11	1.337242
C9	H35	1.086390
C11	C12	1.499698
C11	C13	1.498460
C12	H36	1.093452
C12	H38	1.090105
C12	H37	1.093599
C13	H41	1.093450
C13	H39	1.088334
C13	H40	1.093270
C14	H42	1.092228
C14	C15	1.503566
C14	H43	1.090467
C15	C16	1.387700
C15	C17	1.392253
C16	C18	1.388438
C16	H44	1.083940
C17	C19	1.386303
C17	H45	1.082905
C18	C20	1.388714
C19	C20	1.387527
C19	H46	1.082420
C20	H47	1.082488
C21	C22	1.390015
C21	C23	1.387055
C22	C24	1.387069
C22	H48	1.083067
C23	H49	1.082851
C23	C25	1.388151
C24	C26	1.388958
C24	H50	1.082449
C25	C26	1.387690
C25	H51	1.082410
C26	H52	1.082016

Solvation input


CPCM Dielectric	-0.02663350Eh
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	-1117.87026440	Eh
Nuclear Repulsion	2163.21068908	Eh
Electronic Energy	-3281.08095348	Eh
One Electron Energy	-5816.35361655	Eh
Two Electron Energy	2535.27266306	Eh
Potential Energy	-2230.67165187	Eh
Kinetic Energy	1112.80138746	Eh
Virial Ratio	2.00455506
Dispersion correction	-0.023564865	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-30.38756	30.79201	0.40445
y	-17.07522	16.08297	-0.99225
z	7.39802	-6.71843	0.67958
μ [Debye]			3.22515

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1117.8702644	Eh
Final Single Point Energy	-1117.89382927
CPCM Dielectric	-0.0266335	Eh
Nuclear Repulsion	2163.21068908	Eh
Dispersion correction	-0.023564865	Eh

Report data

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