Phenothrin_RS_CONF287_octanol

Title:	Phenothrin_RS_CONF287_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/416975
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_RS_CONF287_octanol
O	-2.263018	0.818723	-1.305025
O	-2.473928	2.585175	0.035088
O	2.233538	-0.161022	0.655110
C	-4.651737	-0.385375	0.162546
C	-3.424925	-0.907821	0.832804
C	-3.600006	0.603657	0.632417
C	-5.923386	-0.374819	0.979793
C	-4.917744	-0.625713	-1.303329
C	-2.398379	-1.719837	0.141293
C	-2.739918	1.434143	-0.227020
C	-1.300241	-2.223330	0.715374
C	-0.353591	-3.091048	-0.057332
C	-0.892649	-1.966524	2.133151
C	-1.351121	1.542053	-2.130246
C	-0.008980	1.724539	-1.477212
C	0.547576	0.695787	-0.725279
C	0.704801	2.902095	-1.658098
C	1.793697	0.858583	-0.142327
C	1.960472	3.046961	-1.083628
C	2.513901	2.034677	-0.315205
C	3.541573	-0.554224	0.644342
C	4.309532	-0.575102	-0.513975
C	4.065404	-1.004930	1.848823
C	5.615943	-1.039196	-0.450442
C	5.368721	-1.476850	1.893706
C	6.152665	-1.489821	0.747936
H	-3.568665	-1.176281	1.874725
H	-3.865530	1.145116	1.533169
H	-6.442442	-1.331778	0.893505
H	-6.605504	0.404462	0.633420
H	-5.727829	-0.198087	2.038365
H	-5.509545	0.191468	-1.720629
H	-5.501077	-1.541394	-1.419823
H	-4.027166	-0.730335	-1.915805
H	-2.574539	-1.961891	-0.901487
H	0.650869	-2.658746	-0.073474
H	-0.674657	-3.237188	-1.088785
H	-0.254286	-4.076213	0.407166
H	0.105733	-1.521748	2.163781
H	-0.828281	-2.901501	2.696395
H	-1.564347	-1.298298	2.668835
H	-1.773142	2.502604	-2.432306
H	-1.254424	0.929579	-3.027448
H	0.009350	-0.232187	-0.570436
H	0.278209	3.711545	-2.237680
H	2.510197	3.969597	-1.217629
H	3.482428	2.170720	0.149150
H	3.900610	-0.240582	-1.459090
H	3.452377	-0.989299	2.741555
H	6.214374	-1.053469	-1.352321
H	5.773611	-1.828549	2.833959
H	7.171796	-1.851042	0.787321

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	1.329763
O1	C14	1.426798
O2	C10	1.210093
O3	C21	1.365899
O3	C18	1.367099
C4	C6	1.518256
C4	C7	1.511653
C4	C8	1.509076
C4	C5	1.492402
C5	H27	1.085510
C5	C9	1.480322
C5	C6	1.534723
C6	H28	1.083990
C6	C10	1.472444
C7	H31	1.090895
C7	H30	1.092034
C7	H29	1.092078
C8	H34	1.085911
C8	H33	1.091934
C8	H32	1.091857
C9	C11	1.337528
C9	H35	1.084902
C11	C12	1.498718
C11	C13	1.497388
C12	H36	1.093657
C12	H38	1.093696
C12	H37	1.090108
C13	H41	1.088422
C13	H40	1.093421
C13	H39	1.093403
C14	H42	1.091788
C14	H43	1.090617
C14	C15	1.503694
C15	C16	1.390499
C15	C17	1.388827
C16	C18	1.385335
C16	H44	1.083882
C17	C19	1.388421
C17	H45	1.083100
C18	C20	1.389884
C19	H46	1.082317
C19	C20	1.386173
C20	H47	1.082672
C21	C22	1.389926
C21	C23	1.388636
C22	C24	1.387851
C22	H48	1.082757
C23	C25	1.386852
C23	H49	1.083059
C24	H50	1.082455
C24	C26	1.388252
C25	H51	1.082453
C25	C26	1.388353
C26	H52	1.081970

Solvation input


CPCM Dielectric	-0.02638123Eh
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	-1117.86467219	Eh
Nuclear Repulsion	2306.46427785	Eh
Electronic Energy	-3424.32895004	Eh
One Electron Energy	-6102.69005519	Eh
Two Electron Energy	2678.36110515	Eh
Potential Energy	-2230.67340623	Eh
Kinetic Energy	1112.80873403	Eh
Virial Ratio	2.00454340
Dispersion correction	-0.027394678	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-15.86749	16.13473	0.26724
y	-13.37877	12.34578	-1.03298
z	1.87365	-2.50878	-0.63513
μ [Debye]			3.15620

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1117.86467219	Eh
Final Single Point Energy	-1117.89206687
CPCM Dielectric	-0.02638123	Eh
Nuclear Repulsion	2306.46427785	Eh
Dispersion correction	-0.027394678	Eh

Report data

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