Fenpropathrin_CONF568_gas

Title:	Fenpropathrin_CONF568_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/419744
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_CONF568_gas
O	0.298214	2.496583	0.097195
O	1.417400	1.553247	-1.594408
O	-1.395228	-2.617453	-1.017610
N	-2.559954	4.146306	-0.028029
C	3.835805	1.601642	0.409247
C	3.937882	2.912372	-0.304799
C	2.597961	2.486492	0.285416
C	3.931298	0.298152	-0.351024
C	4.399544	1.452210	1.806461
C	4.602799	4.092333	0.371898
C	4.147757	2.962399	-1.801151
C	1.430807	2.113090	-0.530455
C	-0.937121	2.159048	-0.522934
C	-1.457951	0.845137	0.007125
C	-1.844469	3.272604	-0.236613
C	-1.241801	-0.306649	-0.732405
C	-2.095771	0.776690	1.241343
C	-1.666014	-1.536493	-0.240385
C	-2.513088	-0.451975	1.719913
C	-2.303607	-1.614198	0.991188
C	-2.023150	-3.805057	-0.749148
C	-1.289085	-4.843023	-0.198878
C	-3.365660	-3.969902	-1.059503
C	-1.908015	-6.061903	0.039502
C	-3.974342	-5.190203	-0.813304
C	-3.249972	-6.237839	-0.261217
H	2.320835	3.003709	1.197311
H	3.391089	-0.487028	0.180754
H	3.535906	0.332666	-1.360197
H	4.977262	-0.008916	-0.411485
H	5.473086	1.257323	1.767216
H	4.245310	2.326628	2.435186
H	3.930404	0.606646	2.311973
H	4.393287	4.159591	1.437431
H	5.686591	4.043081	0.250116
H	4.262975	5.024951	-0.081129
H	5.217030	2.925937	-2.018379
H	3.667489	2.160375	-2.350449
H	3.766589	3.902969	-2.202410
H	-0.817375	2.099425	-1.608634
H	-0.735925	-0.263702	-1.688587
H	-2.276613	1.673561	1.819620
H	-3.013245	-0.513865	2.677161
H	-2.637082	-2.564289	1.386348
H	-0.242545	-4.695304	0.033138
H	-3.924147	-3.151237	-1.495102
H	-1.336277	-6.875883	0.465038
H	-5.019941	-5.323050	-1.057150
H	-3.728940	-7.188801	-0.071731

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	1.350473
O1	C13	1.422864
O2	C12	1.202331
O3	C21	1.369949
O3	C18	1.358631
N4	C15	1.148382
C5	C9	1.514047
C5	C8	1.512024
C5	C7	1.526614
C5	C6	1.496093
C6	C11	1.511827
C6	C7	1.524833
C6	C10	1.514048
C7	H27	1.084373
C7	C12	1.472183
C8	H30	1.091782
C8	H29	1.084415
C8	H28	1.091385
C9	H32	1.087975
C9	H33	1.091152
C9	H31	1.091794
C10	H34	1.088016
C10	H35	1.091724
C10	H36	1.091096
C11	H37	1.091724
C11	H39	1.091316
C11	H38	1.084264
C13	H40	1.093910
C13	C15	1.464673
C13	C14	1.509499
C14	C17	1.390969
C14	C16	1.385726
C16	H41	1.082607
C16	C18	1.390883
C17	H42	1.082352
C17	C19	1.383040
C18	C20	1.389005
C19	C20	1.387690
C19	H43	1.081809
C20	H44	1.081679
C21	C23	1.387742
C21	C22	1.385288
C22	C24	1.387648
C22	H45	1.082081
C23	C25	1.385728
C23	H46	1.082528
C24	C26	1.386447
C24	H47	1.081910
C25	C26	1.388183
C25	H48	1.081844
C26	H49	1.081501

Total SCF energy

	Value	Units
Total Energy	-1132.67596930	Eh
Nuclear Repulsion	2192.35930799	Eh
Electronic Energy	-3325.03527729	Eh
One Electron Energy	-5893.34283921	Eh
Two Electron Energy	2568.30756192	Eh
Potential Energy	-2260.39817927	Eh
Kinetic Energy	1127.72220998	Eh
Virial Ratio	2.00439271
Dispersion correction	-0.023249845	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	29.89419	-29.01258	0.88161
y	3.89630	-5.34616	-1.44986
z	4.58375	-3.95497	0.62879
μ [Debye]			4.59966

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1132.6759693	Eh
Final Single Point Energy	-1132.69921914
Nuclear Repulsion	2192.35930799	Eh
Dispersion correction	-0.023249845	Eh

Report data

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