Fenpropathrin_CONF107_octanol

Title:	Fenpropathrin_CONF107_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/459484
Program:	Orca 5.0.2 - RELEASE
Author:	Alcamí, Manuel
Formula:	C22H23NO3
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

49
Fenpropathrin_CONF107_octanol
O	0.576305	1.560935	0.737470
O	0.715462	2.535285	-1.262981
O	-2.207521	-2.568763	-0.772502
N	-1.554490	1.621851	3.257298
C	3.528539	1.186274	-1.466478
C	3.820818	2.431299	-0.692822
C	2.661583	1.531603	-0.257731
C	2.971597	1.252470	-2.870429
C	4.416930	-0.028001	-1.298037
C	5.001986	2.472632	0.251905
C	3.555132	3.796509	-1.283480
C	1.257930	1.942201	-0.365262
C	-0.805604	1.885248	0.767217
C	-1.639816	0.988316	-0.117618
C	-1.204845	1.729490	2.168624
C	-1.516044	-0.391105	-0.000676
C	-2.517966	1.546531	-1.034478
C	-2.297783	-1.209306	-0.803797
C	-3.284733	0.714562	-1.837926
C	-3.183199	-0.661526	-1.724705
C	-1.961696	-3.220476	0.407205
C	-1.043390	-4.259250	0.379651
C	-2.644587	-2.904638	1.575471
C	-0.809270	-4.992710	1.534341
C	-2.391389	-3.638525	2.724820
C	-1.475592	-4.682490	2.711424
H	2.863405	0.939644	0.628223
H	3.796576	1.199663	-3.584330
H	2.321894	0.396853	-3.065017
H	2.406211	2.150306	-3.097748
H	5.328883	0.079901	-1.889568
H	4.710476	-0.213741	-0.266571
H	3.901386	-0.923141	-1.651806
H	5.154820	1.544259	0.798868
H	5.921511	2.689847	-0.296396
H	4.867533	3.264247	0.991711
H	4.443537	4.139658	-1.818161
H	2.721634	3.841016	-1.977351
H	3.356484	4.519151	-0.489390
H	-0.971829	2.933843	0.499138
H	-0.818967	-0.820684	0.709736
H	-2.602346	2.622115	-1.123593
H	-3.970316	1.141370	-2.557941
H	-3.783270	-1.313243	-2.347167
H	-0.522666	-4.495129	-0.540054
H	-3.369478	-2.100079	1.594224
H	-0.095783	-5.806365	1.511200
H	-2.921365	-3.392623	3.635949
H	-1.286493	-5.252247	3.611603

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	1.351294
O1	C13	1.419766
O2	C12	1.204956
O3	C21	1.369988
O3	C18	1.362810
N4	C15	1.148499
C5	C9	1.513960
C5	C8	1.511835
C5	C7	1.527067
C5	C6	1.494677
C6	C10	1.513068
C6	C11	1.511047
C6	C7	1.530550
C7	H27	1.084464
C7	C12	1.466423
C8	H28	1.092261
C8	H29	1.091815
C8	H30	1.085101
C9	H32	1.088389
C9	H31	1.092342
C9	H33	1.091885
C10	H36	1.091808
C10	H35	1.092402
C10	H34	1.088303
C11	H38	1.085429
C11	H37	1.092199
C11	H39	1.091903
C13	C14	1.511069
C13	C15	1.465468
C13	H40	1.095011
C14	C16	1.389891
C14	C17	1.386861
C16	H41	1.084039
C16	C18	1.387650
C17	H42	1.082563
C17	C19	1.387672
C18	C20	1.389999
C19	C20	1.384466
C19	H43	1.081948
C20	H44	1.082718
C21	C23	1.389582
C21	C22	1.386758
C22	H45	1.082890
C22	C24	1.387835
C23	C25	1.386976
C23	H46	1.083113
C24	C26	1.387712
C24	H47	1.082420
C25	C26	1.388786
C25	H48	1.082358
C26	H49	1.081991

Solvation input


CPCM Dielectric	-0.02803046Eh
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	-1132.69662697	Eh
Nuclear Repulsion	2243.48513632	Eh
Electronic Energy	-3376.18176329	Eh
One Electron Energy	-5996.16811518	Eh
Two Electron Energy	2619.98635188	Eh
Potential Energy	-2260.36769653	Eh
Kinetic Energy	1127.67106956	Eh
Virial Ratio	2.00445658
Dispersion correction	-0.023876616	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	29.45143	-28.23718	1.21426
y	6.72351	-6.89743	-0.17392
z	-10.01569	9.09055	-0.92515
μ [Debye]			3.90525

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1132.69662697	Eh
Final Single Point Energy	-1132.72050359
CPCM Dielectric	-0.02803046	Eh
Nuclear Repulsion	2243.48513632	Eh
Dispersion correction	-0.023876616	Eh

Report data

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