Fenpropathrin_CONF448_gas

Title:	Fenpropathrin_CONF448_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/459396
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_CONF448_gas
O	0.745843	1.664804	0.050973
O	1.084591	3.528090	-1.142747
O	-1.248715	-2.894131	0.749293
N	-1.469125	2.728554	2.331102
C	3.977810	2.339751	-1.527934
C	4.087174	3.194339	-0.304826
C	2.946327	2.188257	-0.411526
C	3.591434	2.945463	-2.858259
C	4.911719	1.163855	-1.721981
C	5.132603	2.884324	0.746125
C	3.824186	4.681688	-0.377667
C	1.535326	2.576537	-0.566258
C	-0.656504	1.856385	0.001731
C	-1.332310	0.551916	-0.338659
C	-1.101273	2.348514	1.311349
C	-1.018010	-0.598289	0.372846
C	-2.278978	0.511172	-1.350453
C	-1.645077	-1.792810	0.058188
C	-2.906456	-0.688969	-1.652624
C	-2.594224	-1.844669	-0.959116
C	-2.149105	-3.872914	1.061418
C	-3.412393	-3.579767	1.559441
C	-1.733468	-5.188237	0.920566
C	-4.259988	-4.618666	1.910273
C	-2.587968	-6.216962	1.285910
C	-3.854823	-5.938868	1.776264
H	3.070624	1.298359	0.195322
H	3.129176	2.189475	-3.495197
H	2.898864	3.777240	-2.790595
H	4.488694	3.297410	-3.370643
H	5.860730	1.494719	-2.148398
H	5.132958	0.626645	-0.802117
H	4.472580	0.445743	-2.416208
H	6.095107	3.318196	0.468557
H	4.840748	3.318117	1.703685
H	5.285379	1.819504	0.909899
H	4.747634	5.198029	-0.646960
H	3.059979	4.971418	-1.090081
H	3.513510	5.056609	0.598826
H	-0.916086	2.615983	-0.741444
H	-0.286591	-0.579531	1.170968
H	-2.525041	1.407568	-1.905185
H	-3.640243	-0.727654	-2.446371
H	-3.080074	-2.778088	-1.211309
H	-3.729977	-2.552183	1.681727
H	-0.744067	-5.396675	0.535318
H	-5.242824	-4.390307	2.300752
H	-2.260062	-7.242427	1.179340
H	-4.520136	-6.743924	2.056535

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	C13	1.416229
O1	C12	1.354812
O2	C12	1.200398
O3	C21	1.366067
O3	C18	1.359278
N4	C15	1.148757
C5	C9	1.514124
C5	C7	1.527506
C5	C8	1.511932
C5	C6	1.496086
C6	C10	1.514440
C6	C11	1.512176
C6	C7	1.524834
C7	C12	1.471607
C7	H27	1.084266
C8	H30	1.091549
C8	H29	1.084474
C8	H28	1.091279
C9	H31	1.091753
C9	H32	1.087976
C9	H33	1.091091
C10	H34	1.091651
C10	H35	1.090998
C10	H36	1.088120
C11	H37	1.091734
C11	H39	1.091157
C11	H38	1.084200
C13	H40	1.093929
C13	C14	1.508051
C13	C15	1.468029
C14	C16	1.388523
C14	C17	1.386206
C16	C18	1.385317
C16	H41	1.082739
C17	H42	1.082497
C17	C19	1.387579
C18	C20	1.392292
C19	C20	1.383504
C19	H43	1.081653
C20	H44	1.082092
C21	C23	1.386603
C21	C22	1.389194
C22	H45	1.082470
C22	C24	1.385933
C23	C25	1.386334
C23	H46	1.082024
C24	C26	1.387462
C24	H47	1.081937
C25	C26	1.386616
C25	H48	1.081877
C26	H49	1.081346

Total SCF energy

	Value	Units
Total Energy	-1132.67488265	Eh
Nuclear Repulsion	2160.78891652	Eh
Electronic Energy	-3293.46379916	Eh
One Electron Energy	-5830.11258242	Eh
Two Electron Energy	2536.64878325	Eh
Potential Energy	-2260.40263145	Eh
Kinetic Energy	1127.72774881	Eh
Virial Ratio	2.00438682
Dispersion correction	-0.022528494	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	27.79895	-27.26684	0.53211
y	9.81326	-11.03112	-1.21786
z	-9.87088	8.72087	-1.15001
μ [Debye]			4.46724

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1132.67488265	Eh
Final Single Point Energy	-1132.69741114
Nuclear Repulsion	2160.78891652	Eh
Dispersion correction	-0.022528494	Eh

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