Fenpropathrin_CONF32_gas

Title:	Fenpropathrin_CONF32_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/459371
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_CONF32_gas
O	0.223478	1.789589	0.762590
O	0.719644	2.374880	-1.334709
O	-2.808010	-2.319243	-0.099433
N	-2.132646	2.639119	2.921021
C	3.169565	0.438289	-0.948624
C	3.690688	1.764424	-0.489871
C	2.354187	1.262018	0.044176
C	2.689275	0.248786	-2.369651
C	3.763429	-0.843620	-0.405963
C	4.815500	1.828427	0.521561
C	3.756819	2.937126	-1.442122
C	1.056964	1.868588	-0.299277
C	-1.105005	2.240175	0.551171
C	-1.927003	1.231602	-0.216771
C	-1.665161	2.459920	1.887414
C	-1.965785	-0.084553	0.225385
C	-2.627622	1.616610	-1.347934
C	-2.703770	-1.019774	-0.484815
C	-3.382974	0.677308	-2.034588
C	-3.418738	-0.640125	-1.614777
C	-1.760790	-2.936856	0.524499
C	-0.461658	-2.850743	0.037719
C	-2.046535	-3.709735	1.639839
C	0.550687	-3.542707	0.683226
C	-1.025231	-4.405142	2.269282
C	0.276421	-4.321817	1.798476
H	2.384834	0.895192	1.064310
H	3.529250	-0.048879	-3.000127
H	1.950052	-0.553428	-2.412490
H	2.233210	1.126904	-2.813185
H	4.031100	-0.790300	0.647161
H	3.047914	-1.661136	-0.513905
H	4.660931	-1.117723	-0.963845
H	4.807547	2.793337	1.030689
H	4.754667	1.060672	1.290130
H	5.782814	1.725658	0.025877
H	4.702937	2.908976	-1.985849
H	2.953295	2.972238	-2.169424
H	3.729575	3.874678	-0.884341
H	-1.112490	3.198622	0.021714
H	-1.426529	-0.376805	1.118470
H	-2.578644	2.638984	-1.698548
H	-3.934415	0.970265	-2.917735
H	-3.995783	-1.380307	-2.153064
H	-0.240938	-2.251567	-0.836955
H	-3.064025	-3.765024	2.004035
H	1.562469	-3.476411	0.304355
H	-1.251268	-5.009847	3.137649
H	1.071199	-4.862256	2.294230

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	1.418659
O1	C12	1.352221
O2	C12	1.200931
O3	C21	1.366531
O3	C18	1.359413
N4	C15	1.148476
C5	C9	1.513422
C5	C8	1.511922
C5	C6	1.496883
C5	C7	1.526114
C6	C7	1.524419
C6	C10	1.514032
C6	C11	1.512080
C7	C12	1.472642
C7	H27	1.084516
C8	H30	1.084347
C8	H29	1.091711
C8	H28	1.091633
C9	H31	1.087916
C9	H33	1.091730
C9	H32	1.091763
C10	H34	1.091021
C10	H36	1.091769
C10	H35	1.088047
C11	H39	1.091268
C11	H37	1.091591
C11	H38	1.084367
C13	H40	1.094989
C13	C15	1.465472
C13	C14	1.510839
C14	C17	1.385145
C14	C16	1.388982
C16	H41	1.083425
C16	C18	1.386955
C17	H42	1.081932
C17	C19	1.387205
C18	C20	1.390010
C19	H43	1.081600
C19	C20	1.383167
C20	H44	1.081944
C21	C23	1.386714
C21	C22	1.390005
C22	C24	1.385762
C22	H45	1.082951
C23	H46	1.082119
C23	C25	1.386669
C24	H47	1.082424
C24	C26	1.387810
C25	H48	1.082045
C25	C26	1.386686
C26	H49	1.081443

Total SCF energy

	Value	Units
Total Energy	-1132.67456185	Eh
Nuclear Repulsion	2294.28603488	Eh
Electronic Energy	-3426.96059673	Eh
One Electron Energy	-6096.93902724	Eh
Two Electron Energy	2669.97843051	Eh
Potential Energy	-2260.39709836	Eh
Kinetic Energy	1127.72253651	Eh
Virial Ratio	2.00439117
Dispersion correction	-0.025466773	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	31.56916	-30.31713	1.25203
y	-0.76316	0.06030	-0.70286
z	-9.00909	8.06916	-0.93993
μ [Debye]			4.36203

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1132.67456185	Eh
Final Single Point Energy	-1132.70002862
Nuclear Repulsion	2294.28603488	Eh
Dispersion correction	-0.025466773	Eh

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