Fenpropathrin_CONF414_gas

Title:	Fenpropathrin_CONF414_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/459389
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_CONF414_gas
O	0.619206	2.499260	0.597690
O	1.348132	1.603998	-1.314432
O	-1.815367	-2.582225	-0.711054
N	-2.354321	3.596068	1.547256
C	4.227011	2.235835	-0.262631
C	3.786986	3.562178	-0.799167
C	2.865132	2.784448	0.139180
C	4.352033	1.036559	-1.175497
C	5.257699	2.171755	0.844647
C	4.363784	4.844682	-0.240060
C	3.434940	3.719234	-2.261081
C	1.582776	2.216688	-0.308764
C	-0.682236	2.016659	0.305224
C	-0.869979	0.587191	0.751950
C	-1.605848	2.910284	1.009829
C	-1.266754	-0.370152	-0.166271
C	-0.656280	0.240865	2.080850
C	-1.462905	-1.682042	0.245352
C	-0.844617	-1.071556	2.477538
C	-1.248943	-2.039113	1.570063
C	-2.661926	-3.608093	-0.395748
C	-3.839833	-3.393000	0.309066
C	-2.332710	-4.875477	-0.850968
C	-4.682387	-4.463501	0.563043
C	-3.190724	-5.935563	-0.599044
C	-4.363442	-5.736945	0.113329
H	2.814485	3.185634	1.145497
H	3.639453	1.011729	-1.992087
H	5.356002	1.014615	-1.603880
H	4.220688	0.115321	-0.605694
H	5.182439	1.218595	1.370594
H	6.266539	2.241465	0.433077
H	5.150029	2.957739	1.589669
H	3.676076	5.673605	-0.414754
H	4.554395	4.806641	0.830341
H	5.305604	5.088613	-0.735444
H	2.955651	2.852605	-2.704097
H	2.761685	4.567541	-2.396624
H	4.340554	3.929268	-2.833462
H	-0.893502	2.097581	-0.765886
H	-1.418779	-0.111148	-1.206563
H	-0.352317	0.988892	2.801645
H	-0.677009	-1.351100	3.508937
H	-1.392472	-3.061577	1.894224
H	-4.100198	-2.399904	0.652597
H	-1.413621	-5.022291	-1.402778
H	-5.600141	-4.296367	1.111260
H	-2.934000	-6.923780	-0.956939
H	-5.027891	-6.566631	0.312647

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	1.352765
O1	C13	1.418517
O2	C12	1.200756
O3	C21	1.366925
O3	C18	1.359879
N4	C15	1.148625
C5	C7	1.522216
C5	C9	1.514097
C5	C8	1.512355
C5	C6	1.496890
C6	C7	1.528128
C6	C11	1.511885
C6	C10	1.513312
C7	H27	1.084523
C7	C12	1.472224
C8	H30	1.091149
C8	H29	1.091763
C8	H28	1.084069
C9	H31	1.091237
C9	H32	1.091791
C9	H33	1.088311
C10	H36	1.091757
C10	H35	1.087905
C10	H34	1.091134
C11	H39	1.091728
C11	H38	1.091453
C11	H37	1.084909
C13	C14	1.509368
C13	H40	1.094741
C13	C15	1.465637
C14	C17	1.389814
C14	C16	1.384581
C16	H41	1.082775
C16	C18	1.388872
C17	H42	1.082351
C17	C19	1.383937
C18	C20	1.388574
C19	C20	1.386779
C19	H43	1.081675
C20	H44	1.082180
C21	C23	1.386315
C21	C22	1.389422
C22	H45	1.082609
C22	C24	1.385776
C23	H46	1.082023
C23	C25	1.386880
C24	C26	1.387670
C24	H47	1.082011
C25	C26	1.386431
C25	H48	1.081928
C26	H49	1.081480

Total SCF energy

	Value	Units
Total Energy	-1132.67510910	Eh
Nuclear Repulsion	2177.45202466	Eh
Electronic Energy	-3310.12713376	Eh
One Electron Energy	-5863.51535370	Eh
Two Electron Energy	2553.38821994	Eh
Potential Energy	-2260.40355535	Eh
Kinetic Energy	1127.72844625	Eh
Virial Ratio	2.00438640
Dispersion correction	-0.023118185	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	30.14708	-28.99045	1.15663
y	9.54768	-10.46928	-0.92160
z	-4.15451	4.24495	0.09045
μ [Debye]			3.76609

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1132.6751091	Eh
Final Single Point Energy	-1132.69822729
Nuclear Repulsion	2177.45202466	Eh
Dispersion correction	-0.023118185	Eh

Report data

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