Phenothrin_RS_CONF156_water

Title:	Phenothrin_RS_CONF156_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/416826
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_CONF156_water
O	-1.911273	2.124351	-0.527326
O	-3.033436	0.467850	-1.523693
O	2.854084	0.430084	0.737572
C	-4.873584	0.434485	0.974891
C	-3.676042	-0.357610	1.365716
C	-3.505032	1.046820	0.754534
C	-5.661246	1.073577	2.095846
C	-5.750274	0.006259	-0.175643
C	-3.231536	-1.572748	0.644844
C	-2.837937	1.158433	-0.549124
C	-1.980101	-2.037386	0.700316
C	-1.563051	-3.272525	-0.033507
C	-0.908709	-1.325631	1.477131
C	-0.987431	2.194603	-1.625304
C	0.063870	1.131227	-1.482500
C	1.035146	1.267044	-0.493852
C	0.057322	-0.005010	-2.282716
C	1.972023	0.265583	-0.299951
C	1.004287	-1.000928	-2.082066
C	1.960135	-0.881103	-1.085529
C	4.173844	0.089785	0.579529
C	4.829211	-0.407284	1.698000
C	4.857184	0.281320	-0.615744
C	6.179634	-0.715886	1.617226
C	6.204820	-0.043585	-0.684218
C	6.872415	-0.542999	0.426255
H	-3.442173	-0.353889	2.427793
H	-3.222524	1.817686	1.461510
H	-6.397793	0.372341	2.492524
H	-6.198151	1.955941	1.742957
H	-5.018418	1.381609	2.921356
H	-5.226411	-0.526461	-0.963184
H	-6.238095	0.872235	-0.626165
H	-6.536479	-0.652217	0.198498
H	-3.966977	-2.112686	0.056795
H	-0.761551	-3.044564	-0.741889
H	-2.387245	-3.722190	-0.587177
H	-1.162669	-4.023503	0.652364
H	0.036910	-1.866433	1.450305
H	-1.184066	-1.197554	2.526402
H	-0.724116	-0.324596	1.079882
H	-0.549132	3.188683	-1.553013
H	-1.505297	2.122401	-2.581980
H	1.059608	2.150924	0.133148
H	-0.685110	-0.116552	-3.061917
H	0.991907	-1.888877	-2.700028
H	2.681574	-1.672466	-0.927264
H	4.286214	-0.547097	2.624476
H	4.354903	0.680717	-1.487646
H	6.687864	-1.102413	2.491092
H	6.735411	0.102935	-1.616247
H	7.923142	-0.792534	0.363951

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	1.436654
O1	C10	1.338723
O2	C10	1.210334
O3	C18	1.371695
O3	C21	1.372060
C4	C6	1.515403
C4	C7	1.511751
C4	C5	1.488041
C4	C8	1.508539
C5	C9	1.481149
C5	H27	1.087528
C5	C6	1.541172
C6	H28	1.083448
C6	C10	1.468672
C7	H29	1.091598
C7	H31	1.090678
C7	H30	1.091496
C8	H32	1.085562
C8	H34	1.091646
C8	H33	1.091262
C9	C11	1.336060
C9	H35	1.085453
C11	C13	1.502637
C11	C12	1.495993
C12	H36	1.093697
C12	H37	1.089975
C12	H38	1.093020
C13	H40	1.092335
C13	H41	1.092681
C13	H39	1.089670
C14	H43	1.090242
C14	C15	1.502130
C14	H42	1.088819
C15	C17	1.389756
C15	C16	1.392569
C16	C18	1.385013
C16	H44	1.083961
C17	H45	1.082036
C17	C19	1.388833
C18	C20	1.390023
C19	C20	1.386034
C19	H46	1.081889
C20	H47	1.082487
C21	C23	1.390078
C21	C22	1.388366
C22	C24	1.387589
C22	H48	1.082936
C23	H49	1.082597
C23	C25	1.387939
C24	H50	1.082286
C24	C26	1.388613
C25	H51	1.082438
C25	C26	1.388614
C26	H52	1.081747

Solvation input


CPCM Dielectric	-0.03010866Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
O	1.5200
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1117.85153928	Eh
Nuclear Repulsion	2293.39838783	Eh
Electronic Energy	-3411.24992710	Eh
One Electron Energy	-6077.10896514	Eh
Two Electron Energy	2665.85903804	Eh
Potential Energy	-2230.64733378	Eh
Kinetic Energy	1112.79579451	Eh
Virial Ratio	2.00454328
Dispersion correction	-0.028246279	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-18.99265	19.70029	0.70763
y	-8.70566	8.78981	0.08414
z	5.68527	-5.25590	0.42938
μ [Debye]			2.11473

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1117.85153928	Eh
Final Single Point Energy	-1117.87978555
CPCM Dielectric	-0.03010866	Eh
Nuclear Repulsion	2293.39838783	Eh
Dispersion correction	-0.028246279	Eh

Report data

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