Fenpropathrin_CONF613_gas

Title:	Fenpropathrin_CONF613_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/419735
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_CONF613_gas
O	0.309497	1.873924	0.169919
O	0.385205	2.339673	-2.007555
O	-2.466537	-2.352675	-0.464831
N	-1.584614	2.833456	2.697152
C	3.401950	1.572479	-0.073167
C	2.822976	0.191676	-0.140203
C	2.265289	1.279933	-1.048812
C	3.180309	2.444184	1.142174
C	4.749347	1.865696	-0.698291
C	3.578290	-0.912489	-0.853338
C	2.049744	-0.382051	1.026427
C	0.917865	1.881202	-1.035630
C	-1.033502	2.317254	0.194345
C	-1.997871	1.280924	-0.340765
C	-1.327481	2.600605	1.602143
C	-1.744368	-0.068001	-0.123477
C	-3.136961	1.688365	-1.012086
C	-2.642535	-1.012677	-0.597397
C	-4.035699	0.732945	-1.466398
C	-3.796399	-0.612604	-1.265494
C	-1.381705	-2.839711	0.213848
C	-0.341217	-3.401789	-0.509316
C	-1.352136	-2.819045	1.601018
C	0.731653	-3.965943	0.166216
C	-0.269903	-3.375813	2.265103
C	0.771966	-3.952435	1.552524
H	2.592828	1.202381	-2.080035
H	3.971576	2.259142	1.871243
H	3.236677	3.498047	0.863513
H	2.232208	2.294616	1.647771
H	4.925591	1.327355	-1.627218
H	4.838209	2.930122	-0.921174
H	5.554678	1.606377	-0.008034
H	4.060174	-0.588310	-1.773473
H	4.349000	-1.333177	-0.204331
H	2.892289	-1.719889	-1.115617
H	1.319482	-1.114593	0.677975
H	2.741386	-0.916889	1.680502
H	1.526631	0.345354	1.636926
H	-1.149034	3.247805	-0.371500
H	-0.850780	-0.373667	0.403861
H	-3.322938	2.739719	-1.189844
H	-4.928071	1.041411	-1.994154
H	-4.488104	-1.361087	-1.628505
H	-0.384225	-3.409456	-1.590619
H	-2.172211	-2.379149	2.153983
H	1.539346	-4.415875	-0.396025
H	-0.245830	-3.362619	3.346550
H	1.610306	-4.391323	2.076304

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	1.414491
O1	C12	1.350375
O2	C12	1.199400
O3	C21	1.369186
O3	C18	1.357993
N4	C15	1.148643
C5	C8	1.511968
C5	C9	1.514013
C5	C7	1.526258
C5	C6	1.498773
C6	C10	1.515995
C6	C11	1.512639
C6	C7	1.523446
C7	H27	1.084766
C7	C12	1.475551
C8	H29	1.091539
C8	H30	1.084848
C8	H28	1.091735
C9	H32	1.091135
C9	H31	1.088016
C9	H33	1.091906
C10	H34	1.088096
C10	H35	1.091871
C10	H36	1.091459
C11	H37	1.091476
C11	H38	1.091895
C11	H39	1.084193
C13	H40	1.095196
C13	C15	1.465813
C13	C14	1.513384
C14	C16	1.389632
C14	C17	1.383548
C16	C18	1.386981
C16	H41	1.081673
C17	H42	1.082373
C17	C19	1.388149
C18	C20	1.392054
C19	H43	1.081668
C19	C20	1.381350
C20	H44	1.081878
C21	C23	1.387639
C21	C22	1.386187
C22	C24	1.387683
C22	H45	1.082185
C23	H46	1.082498
C23	C25	1.386444
C24	H47	1.082091
C24	C26	1.386960
C25	H48	1.081795
C25	C26	1.387715
C26	H49	1.081565

Total SCF energy

	Value	Units
Total Energy	-1132.67039806	Eh
Nuclear Repulsion	2349.44579121	Eh
Electronic Energy	-3482.11618927	Eh
One Electron Energy	-6207.22952847	Eh
Two Electron Energy	2725.11333921	Eh
Potential Energy	-2260.39604845	Eh
Kinetic Energy	1127.72565039	Eh
Virial Ratio	2.00438471
Dispersion correction	-0.028618068	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	28.18702	-27.16899	1.01803
y	-2.69355	1.74513	-0.94842
z	0.75386	-1.18863	-0.43476
μ [Debye]			3.70520

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1132.67039806	Eh
Final Single Point Energy	-1132.69901613
Nuclear Repulsion	2349.44579121	Eh
Dispersion correction	-0.028618068	Eh

Report data

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