Fenpropathrin_CONF108_octanol

Title:	Fenpropathrin_CONF108_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/419695
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C22H23NO3
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

49
Fenpropathrin_CONF108_octanol
O	0.640848	1.552763	0.728122
O	0.723369	2.693891	-1.186594
O	-2.086972	-2.650170	-0.763884
N	-1.424165	1.417151	3.292918
C	3.543395	1.368954	-1.532287
C	3.841813	2.598643	-0.736729
C	2.711399	1.672713	-0.286622
C	2.936005	1.464210	-2.913477
C	4.452594	0.163285	-1.426658
C	5.051134	2.632098	0.172786
C	3.543694	3.974575	-1.286114
C	1.295488	2.048856	-0.344550
C	-0.754501	1.813149	0.797412
C	-1.556583	0.912033	-0.111163
C	-1.113653	1.586178	2.200229
C	-1.437159	-0.466776	0.017320
C	-2.390303	1.463194	-1.073541
C	-2.181062	-1.290525	-0.814936
C	-3.116598	0.625741	-1.907946
C	-3.021196	-0.749984	-1.780299
C	-2.005823	-3.293635	0.441985
C	-1.178842	-4.405812	0.506930
C	-2.758230	-2.903181	1.543565
C	-1.105612	-5.133493	1.686041
C	-2.664543	-3.633441	2.719435
C	-1.841206	-4.748604	2.798374
H	2.952079	1.059426	0.574758
H	2.329793	2.347169	-3.087589
H	3.735979	1.468178	-3.656832
H	2.310959	0.592310	-3.116102
H	5.335380	0.293630	-2.056744
H	4.795115	-0.037450	-0.413271
H	3.932087	-0.731690	-1.773505
H	5.951857	2.869518	-0.397817
H	4.931375	3.406949	0.932616
H	5.228550	1.694349	0.695895
H	2.697933	4.024104	-1.964452
H	3.348819	4.673438	-0.470258
H	4.417588	4.344486	-1.826745
H	-0.973811	2.862482	0.574282
H	-0.774311	-0.893985	0.761475
H	-2.472810	2.537888	-1.173003
H	-3.766881	1.047623	-2.662716
H	-3.592061	-1.405717	-2.425558
H	-0.602679	-4.701278	-0.361015
H	-3.415670	-2.044093	1.493535
H	-0.462516	-6.002775	1.734045
H	-3.248498	-3.327203	3.577805
H	-1.776257	-5.314197	3.718405

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	C12	1.351032
O1	C13	1.421127
O2	C12	1.205167
O3	C21	1.369216
O3	C18	1.363853
N4	C15	1.148459
C5	C9	1.513750
C5	C8	1.511847
C5	C7	1.528453
C5	C6	1.494691
C6	C10	1.513537
C6	C11	1.511254
C6	C7	1.528980
C7	H27	1.084446
C7	C12	1.466166
C8	H29	1.092040
C8	H30	1.091764
C8	H28	1.085092
C9	H32	1.088379
C9	H31	1.092387
C9	H33	1.091884
C10	H36	1.088344
C10	H35	1.091823
C10	H34	1.092363
C11	H37	1.085314
C11	H39	1.092157
C11	H38	1.091791
C13	C14	1.510250
C13	C15	1.465743
C13	H40	1.094981
C14	C16	1.389922
C14	C17	1.387458
C16	H41	1.084270
C16	C18	1.387301
C17	H42	1.082436
C17	C19	1.387467
C18	C20	1.389221
C19	C20	1.384924
C19	H43	1.081910
C20	H44	1.082697
C21	C23	1.389982
C21	C22	1.387463
C22	H45	1.082863
C22	C24	1.387510
C23	C25	1.387345
C23	H46	1.082942
C24	C26	1.387992
C24	H47	1.082371
C25	C26	1.388418
C25	H48	1.082397
C26	H49	1.081929

Solvation input


CPCM Dielectric	-0.02773897Eh
Parameters:
Epsilon	9.8629
Refrac	1.4295
Epsilon function type	CPCM
Radii (Å):
O	1.6280
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1132.69678966	Eh
Nuclear Repulsion	2236.19371564	Eh
Electronic Energy	-3368.89050530	Eh
One Electron Energy	-5981.58315637	Eh
Two Electron Energy	2612.69265107	Eh
Potential Energy	-2260.36546258	Eh
Kinetic Energy	1127.66867292	Eh
Virial Ratio	2.00445886
Dispersion correction	-0.023840080	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	28.79192	-27.69684	1.09508
y	8.09459	-8.17673	-0.08214
z	-10.57175	9.54977	-1.02198
μ [Debye]			3.81303

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1132.69678966	Eh
Final Single Point Energy	-1132.72062974
CPCM Dielectric	-0.02773897	Eh
Nuclear Repulsion	2236.19371564	Eh
Dispersion correction	-0.023840080	Eh

Report data

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