Phenothrin_RS_CONF54_octanol

Title:	Phenothrin_RS_CONF54_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/462278
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_RS_CONF54_octanol
O	-1.815655	1.711884	-1.257758
O	-1.275803	-0.433990	-1.583967
O	3.573683	1.275227	-0.617570
C	-3.846058	-0.915017	0.161259
C	-2.700062	-0.987226	1.123119
C	-2.805133	0.191716	0.162233
C	-5.196045	-0.526496	0.713975
C	-3.934709	-1.903095	-0.973659
C	-1.648488	-2.024909	1.035174
C	-1.885138	0.410404	-0.969684
C	-1.451668	-2.992213	1.937664
C	-0.361885	-4.004456	1.747403
C	-2.263549	-3.181924	3.182336
C	-0.953544	2.154532	-2.316493
C	0.360329	2.619675	-1.757460
C	1.361251	1.701888	-1.454852
C	0.573857	3.972869	-1.512897
C	2.552251	2.142021	-0.894473
C	1.776661	4.403299	-0.972636
C	2.768553	3.490152	-0.648871
C	3.317177	0.116215	0.061210
C	4.105764	-0.982209	-0.254311
C	2.356934	0.032368	1.063226
C	3.934056	-2.169592	0.441736
C	2.189504	-1.165711	1.743107
C	2.973686	-2.270394	1.439000
H	-2.953981	-0.692168	2.136080
H	-3.133942	1.115483	0.623863
H	-5.725902	-1.406037	1.086232
H	-5.818838	-0.067420	-0.056800
H	-5.111120	0.182532	1.538690
H	-4.486451	-1.478460	-1.814868
H	-4.480474	-2.787808	-0.638964
H	-2.970604	-2.240693	-1.344035
H	-0.997965	-2.011960	0.169714
H	0.331172	-4.004774	2.593312
H	0.212970	-3.826760	0.838716
H	-0.774496	-5.015827	1.690359
H	-2.706160	-4.181575	3.198714
H	-3.075585	-2.465977	3.295759
H	-1.631062	-3.114148	4.071715
H	-1.480712	2.982693	-2.788706
H	-0.818878	1.371513	-3.062603
H	1.215372	0.648784	-1.662018
H	-0.200061	4.692156	-1.750977
H	1.940907	5.457097	-0.788658
H	3.705099	3.818669	-0.215918
H	4.851460	-0.903567	-1.035718
H	1.744984	0.886921	1.323253
H	4.552483	-3.022778	0.194235
H	1.441971	-1.227321	2.523600
H	2.840719	-3.199617	1.976869

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	1.334790
O1	C14	1.435302
O2	C10	1.208981
O3	C21	1.367423
O3	C18	1.367966
C4	C7	1.509605
C4	C6	1.519337
C4	C8	1.507381
C4	C5	1.497897
C5	C9	1.479976
C5	C6	1.524548
C5	H27	1.085184
C6	H28	1.083773
C6	C10	1.474941
C7	H30	1.092115
C7	H31	1.090911
C7	H29	1.092207
C8	H34	1.086577
C8	H32	1.091955
C8	H33	1.092061
C9	H35	1.082760
C9	C11	1.337499
C11	C13	1.498115
C11	C12	1.499487
C12	H38	1.093788
C12	H36	1.093568
C12	H37	1.089838
C13	H41	1.093448
C13	H40	1.088507
C13	H39	1.093378
C14	H43	1.089924
C14	H42	1.089377
C14	C15	1.501712
C15	C17	1.391596
C15	C16	1.391312
C16	C18	1.387884
C16	H44	1.083156
C17	H45	1.083054
C17	C19	1.387043
C18	C20	1.387287
C19	C20	1.386546
C19	H46	1.082273
C20	H47	1.082816
C21	C22	1.388509
C21	C23	1.390372
C22	H48	1.082979
C22	C24	1.387027
C23	C25	1.387683
C23	H49	1.082755
C24	C26	1.388167
C24	H50	1.082421
C25	C26	1.388433
C25	H51	1.082484
C26	H52	1.081868

Solvation input


CPCM Dielectric	-0.02353786Eh
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	-1117.86611340	Eh
Nuclear Repulsion	2305.36418089	Eh
Electronic Energy	-3423.23029429	Eh
One Electron Energy	-6100.78163540	Eh
Two Electron Energy	2677.55134111	Eh
Potential Energy	-2230.66863489	Eh
Kinetic Energy	1112.80252149	Eh
Virial Ratio	2.00455031
Dispersion correction	-0.026591386	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-21.97639	20.87842	-1.09798
y	-19.01314	19.44462	0.43149
z	11.75154	-11.00648	0.74506
μ [Debye]			3.54656

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1117.8661134	Eh
Final Single Point Energy	-1117.89270478
CPCM Dielectric	-0.02353786	Eh
Nuclear Repulsion	2305.36418089	Eh
Dispersion correction	-0.026591386	Eh

Report data

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