Fenpropathrin_CONF291_gas

Title:	Fenpropathrin_CONF291_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/459366
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_CONF291_gas
O	0.452582	1.553437	0.601861
O	0.792492	2.834231	-1.199081
O	-3.029531	-2.465197	-0.196378
N	-1.717245	1.901603	3.078932
C	3.461702	1.213644	-1.489966
C	3.839321	2.337537	-0.577159
C	2.586833	1.519814	-0.277608
C	2.969559	1.493259	-2.892226
C	4.220512	-0.095606	-1.437166
C	4.977125	2.167777	0.407028
C	3.736594	3.772890	-1.041371
C	1.221985	2.059504	-0.386332
C	-0.923281	1.914165	0.590143
C	-1.726208	0.957816	-0.257772
C	-1.355292	1.900149	1.989080
C	-1.987011	-0.326703	0.205741
C	-2.160195	1.356102	-1.513376
C	-2.690542	-1.212315	-0.597415
C	-2.869806	0.463278	-2.303306
C	-3.132795	-0.818359	-1.855506
C	-2.236583	-3.145354	0.686327
C	-0.874407	-3.304684	0.465315
C	-2.847671	-3.729842	1.784284
C	-0.125636	-4.053553	1.359102
C	-2.088485	-4.486263	2.664654
C	-0.726859	-4.646824	2.460142
H	2.692811	0.820056	0.543964
H	2.344899	0.669892	-3.242839
H	2.387242	2.402340	-2.992787
H	3.824258	1.565146	-3.567712
H	3.610672	-0.899521	-1.852795
H	5.132836	-0.033622	-2.033889
H	4.505176	-0.395207	-0.430607
H	4.869332	2.877190	1.228930
H	5.028093	1.173953	0.846775
H	5.935748	2.366269	-0.076114
H	2.906953	3.972056	-1.710931
H	3.625992	4.437752	-0.182890
H	4.657865	4.055336	-1.554777
H	-1.050851	2.933647	0.213969
H	-1.660042	-0.627331	1.194249
H	-1.938441	2.350738	-1.875402
H	-3.214562	0.766751	-3.282550
H	-3.685573	-1.519227	-2.467072
H	-0.403810	-2.853283	-0.398867
H	-3.909832	-3.594913	1.939740
H	0.935253	-4.179100	1.187701
H	-2.566368	-4.943665	3.520677
H	-0.137513	-5.232420	3.152512

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	1.350781
O1	C13	1.422414
O2	C12	1.202176
O3	C21	1.367680
O3	C18	1.358476
N4	C15	1.148386
C5	C8	1.512191
C5	C9	1.514172
C5	C7	1.526089
C5	C6	1.496312
C6	C10	1.513949
C6	C11	1.512046
C6	C7	1.525493
C7	H27	1.084377
C7	C12	1.471698
C8	H30	1.091769
C8	H28	1.091358
C8	H29	1.084267
C9	H33	1.088097
C9	H31	1.091298
C9	H32	1.091904
C10	H34	1.091059
C10	H36	1.091688
C10	H35	1.087962
C11	H37	1.084565
C11	H39	1.091834
C11	H38	1.091450
C13	C15	1.464191
C13	H40	1.094132
C13	C14	1.509389
C14	C16	1.390270
C14	C17	1.386909
C16	H41	1.083713
C16	C18	1.387200
C17	H42	1.081452
C17	C19	1.387325
C18	C20	1.390533
C19	C20	1.382853
C19	H43	1.081606
C20	H44	1.082032
C21	C23	1.385844
C21	C22	1.389157
C22	C24	1.385755
C22	H45	1.082606
C23	C25	1.386935
C23	H46	1.081923
C24	H47	1.081955
C24	C26	1.387706
C25	C26	1.386229
C25	H48	1.081834
C26	H49	1.081493

Total SCF energy

	Value	Units
Total Energy	-1132.67578866	Eh
Nuclear Repulsion	2243.80156694	Eh
Electronic Energy	-3376.47735559	Eh
One Electron Energy	-5996.16816914	Eh
Two Electron Energy	2619.69081355	Eh
Potential Energy	-2260.40217827	Eh
Kinetic Energy	1127.72638961	Eh
Virial Ratio	2.00438883
Dispersion correction	-0.023755323	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	31.95723	-30.78856	1.16867
y	5.30708	-5.88820	-0.58112
z	-10.74840	9.71049	-1.03791
μ [Debye]			4.23860

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1132.67578866	Eh
Final Single Point Energy	-1132.69954398
Nuclear Repulsion	2243.80156694	Eh
Dispersion correction	-0.023755323	Eh

Report data

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