Fenpropathrin_CONF342_gas

Title:	Fenpropathrin_CONF342_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/412989
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_CONF342_gas
O	0.689818	2.104299	0.864560
O	0.794478	2.754619	-1.269731
O	-0.966647	-2.659128	0.501808
N	-1.585282	2.443734	3.245175
C	3.737852	1.654679	-1.152139
C	3.883140	3.064225	-0.670670
C	2.801857	2.173718	-0.065571
C	3.225306	1.366977	-2.545212
C	4.722011	0.592904	-0.710020
C	5.018087	3.439572	0.257936
C	3.514044	4.224987	-1.566689
C	1.361184	2.387098	-0.277180
C	-0.723040	2.168995	0.792734
C	-1.314807	0.925758	0.171596
C	-1.187469	2.323311	2.174466
C	-0.907068	-0.321652	0.625615
C	-2.268578	1.029398	-0.827527
C	-1.453888	-1.465363	0.068578
C	-2.821104	-0.123069	-1.367440
C	-2.419620	-1.372833	-0.929025
C	-1.813955	-3.713482	0.693801
C	-1.386187	-4.962009	0.268374
C	-3.032084	-3.566582	1.345246
C	-2.179854	-6.073527	0.507323
C	-3.819109	-4.685345	1.569209
C	-3.399177	-5.940929	1.154106
H	3.026264	1.811765	0.931746
H	2.750564	0.385018	-2.576548
H	2.502515	2.084606	-2.917117
H	4.065948	1.345648	-3.241485
H	4.275749	-0.397154	-0.815536
H	5.619032	0.617725	-1.331881
H	5.036114	0.693246	0.326813
H	5.271061	2.661410	0.974985
H	5.919689	3.668852	-0.313442
H	4.756186	4.330888	0.830343
H	4.368005	4.486010	-2.194672
H	2.665873	4.039696	-2.216688
H	3.273750	5.102295	-0.963592
H	-1.046527	3.050074	0.228739
H	-0.165402	-0.416910	1.409137
H	-2.572950	2.001713	-1.192171
H	-3.562461	-0.047908	-2.151449
H	-2.845648	-2.267480	-1.364360
H	-0.433837	-5.056569	-0.236509
H	-3.358440	-2.591990	1.685429
H	-1.842497	-7.047968	0.179741
H	-4.764694	-4.572703	2.082822
H	-4.016073	-6.809856	1.338526

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	1.354355
O1	C13	1.416161
O2	C12	1.200577
O3	C18	1.360208
O3	C21	1.366182
N4	C15	1.148553
C5	C7	1.525162
C5	C8	1.511995
C5	C9	1.513739
C5	C6	1.496576
C6	C7	1.525883
C6	C10	1.513704
C6	C11	1.512101
C7	C12	1.471682
C7	H27	1.084440
C8	H29	1.084312
C8	H28	1.091149
C8	H30	1.091755
C9	H31	1.091100
C9	H33	1.088004
C9	H32	1.091776
C10	H35	1.091755
C10	H34	1.087976
C10	H36	1.091186
C11	H39	1.091392
C11	H37	1.091671
C11	H38	1.084539
C13	C14	1.510509
C13	H40	1.095004
C13	C15	1.465841
C14	C16	1.388674
C14	C17	1.385160
C16	C18	1.384694
C16	H41	1.083074
C17	H42	1.082129
C17	C19	1.387433
C18	C20	1.391550
C19	H43	1.081633
C19	C20	1.383946
C20	H44	1.082317
C21	C22	1.386648
C21	C23	1.389172
C22	H45	1.082044
C22	C24	1.386534
C23	C25	1.386073
C23	H46	1.082618
C24	C26	1.386600
C24	H47	1.081968
C25	C26	1.387496
C25	H48	1.081951
C26	H49	1.081483

Total SCF energy

	Value	Units
Total Energy	-1132.67519995	Eh
Nuclear Repulsion	2201.15148284	Eh
Electronic Energy	-3333.82668279	Eh
One Electron Energy	-5910.91374626	Eh
Two Electron Energy	2577.08706348	Eh
Potential Energy	-2260.40465809	Eh
Kinetic Energy	1127.72945814	Eh
Virial Ratio	2.00438557
Dispersion correction	-0.023372612	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	26.53419	-25.92576	0.60843
y	7.05083	-7.70767	-0.65684
z	-12.62648	11.43104	-1.19545
μ [Debye]			3.79632

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1132.67519995	Eh
Final Single Point Energy	-1132.69857256
Nuclear Repulsion	2201.15148284	Eh
Dispersion correction	-0.023372612	Eh

Report data

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