Phenothrin_RR_CONF99_water

Title:	Phenothrin_RR_CONF99_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/417176
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_CONF99_water
O	0.219730	-2.215368	0.641642
O	0.668719	-2.699717	-1.488017
O	2.974227	2.119546	0.383781
C	-2.723356	-2.522374	-0.334418
C	-2.372154	-1.096906	-0.022390
C	-1.487630	-1.897859	-0.958531
C	-3.853367	-2.830774	-1.286790
C	-2.591708	-3.549823	0.763425
C	-3.127721	0.046583	-0.571223
C	-0.108085	-2.311015	-0.642755
C	-3.556513	1.118449	0.104446
C	-4.308088	2.211110	-0.595254
C	-3.352920	1.349167	1.570454
C	1.563255	-2.545901	1.008492
C	2.543661	-1.523558	0.507743
C	2.277735	-0.170360	0.688895
C	3.718030	-1.919608	-0.120000
C	3.176933	0.774161	0.215789
C	4.625196	-0.964827	-0.557833
C	4.356532	0.386227	-0.405333
C	1.703509	2.634033	0.288747
C	0.825049	2.244464	-0.715802
C	1.344275	3.609609	1.206935
C	-0.426758	2.838213	-0.787579
C	0.093240	4.204222	1.115069
C	-0.798564	3.818485	0.124296
H	-1.969126	-0.953564	0.973573
H	-1.597316	-1.672528	-2.014061
H	-3.737403	-3.835606	-1.697000
H	-3.904765	-2.139241	-2.126602
H	-4.812464	-2.796447	-0.766354
H	-2.277918	-4.515308	0.361511
H	-3.561982	-3.695954	1.241741
H	-1.890381	-3.261684	1.543001
H	-3.349657	0.002712	-1.633829
H	-5.285288	2.374514	-0.133334
H	-4.466369	1.993323	-1.651275
H	-3.773148	3.161913	-0.522723
H	-2.749274	0.586613	2.058658
H	-4.316396	1.387253	2.085464
H	-2.873497	2.315875	1.743461
H	1.826262	-3.545950	0.659684
H	1.548771	-2.567015	2.097686
H	1.371751	0.142907	1.194013
H	3.922189	-2.972272	-0.269878
H	5.539898	-1.273344	-1.046465
H	5.051900	1.133668	-0.765092
H	1.108564	1.490377	-1.439138
H	2.039598	3.904234	1.982667
H	-1.111800	2.536321	-1.569228
H	-0.184746	4.967604	1.829813
H	-1.774053	4.281763	0.058774

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	1.431395
O1	C10	1.329017
O2	C10	1.212015
O3	C21	1.374210
O3	C18	1.370902
C4	C8	1.509385
C4	C5	1.500888
C4	C6	1.518735
C4	C7	1.509652
C5	H27	1.083938
C5	C6	1.516664
C5	C9	1.476369
C6	H28	1.084873
C6	C10	1.474299
C7	H29	1.091516
C7	H31	1.091741
C7	H30	1.089102
C8	H32	1.091861
C8	H33	1.091592
C8	H34	1.087484
C9	H35	1.086422
C9	C11	1.337643
C11	C13	1.497952
C11	C12	1.499451
C12	H38	1.093365
C12	H36	1.093156
C12	H37	1.089800
C13	H41	1.092841
C13	H39	1.088219
C13	H40	1.093148
C14	C15	1.502375
C14	H42	1.091301
C14	H43	1.089495
C15	C16	1.390927
C15	C17	1.389266
C16	H44	1.083553
C16	C18	1.387266
C17	H45	1.082703
C17	C19	1.387896
C18	C20	1.388430
C19	H46	1.081954
C19	C20	1.385923
C20	H47	1.082419
C21	C23	1.387035
C21	C22	1.390171
C22	C24	1.387339
C22	H48	1.082702
C23	H49	1.082607
C23	C25	1.388198
C24	C26	1.389492
C24	H50	1.082311
C25	C26	1.387710
C25	H51	1.082075
C26	H52	1.081896

Solvation input


CPCM Dielectric	-0.03306671Eh
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	-1117.85527799	Eh
Nuclear Repulsion	2338.08788099	Eh
Electronic Energy	-3455.94315898	Eh
One Electron Energy	-6165.79371881	Eh
Two Electron Energy	2709.85055983	Eh
Potential Energy	-2230.65906723	Eh
Kinetic Energy	1112.80378923	Eh
Virial Ratio	2.00453942
Dispersion correction	-0.028002225	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-29.27676	27.93806	-1.33870
y	-2.75054	2.82392	0.07339
z	1.91482	-0.81030	1.10452
μ [Debye]			4.41533

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1117.85527799	Eh
Final Single Point Energy	-1117.88328022
CPCM Dielectric	-0.03306671	Eh
Nuclear Repulsion	2338.08788099	Eh
Dispersion correction	-0.028002225	Eh

Report data

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