Methoxyfenozide_CONF12_gas

Title:	Methoxyfenozide_CONF12_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/344507
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C22H28N2O3
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

55
Methoxyfenozide_CONF12_gas
O	-3.660183	-0.930557	0.350862
O	-0.701875	0.393147	1.992510
O	4.067298	2.884881	0.003806
N	-2.173442	0.659288	-0.336192
N	-0.835625	0.935682	-0.206670
C	-3.117505	1.807671	-0.271552
C	-2.440873	3.010774	-0.930586
C	-3.477639	2.150600	1.173288
C	-4.375410	1.489628	-1.085360
C	-2.552498	-0.634767	-0.025525
C	-1.506022	-1.687849	-0.232115
C	-0.157120	0.679709	0.956014
C	-0.769595	-1.766887	-1.410034
C	-1.326600	-2.640474	0.757396
C	1.328727	0.687637	0.764052
C	0.161646	-2.776215	-1.599155
C	-0.394854	-3.662196	0.595505
C	2.042814	1.847111	0.489321
C	0.338277	-3.712277	-0.582916
C	1.954954	-0.555645	0.847925
C	3.426671	1.729656	0.274545
C	0.993485	-2.834690	-2.846490
C	-0.198159	-4.684109	1.676740
C	1.407582	3.207200	0.443533
C	3.313436	-0.643755	0.633797
C	4.056066	0.494478	0.344996
C	5.459218	2.861439	-0.176689
H	-1.564923	3.354915	-0.383263
H	-3.148496	3.839043	-0.962275
H	-2.144555	2.795338	-1.959595
H	-2.595248	2.424662	1.750707
H	-3.960035	1.312751	1.671777
H	-4.165949	2.997485	1.192059
H	-5.000489	0.735130	-0.618745
H	-4.115102	1.150779	-2.089753
H	-4.968321	2.399494	-1.187725
H	-0.299517	0.991674	-1.058267
H	-0.935382	-1.043393	-2.201139
H	-1.910168	-2.575969	1.667272
H	1.067339	-4.504472	-0.717432
H	1.371449	-1.440450	1.065112
H	0.527237	-2.290834	-3.667356
H	1.976332	-2.390120	-2.676570
H	1.153140	-3.860533	-3.177922
H	0.020251	-4.211094	2.634873
H	-1.096060	-5.288575	1.813941
H	0.622383	-5.362091	1.445607
H	1.393328	3.615054	-0.569120
H	0.383699	3.188999	0.809552
H	1.959362	3.916030	1.060254
H	3.810159	-1.603132	0.690676
H	5.120907	0.399133	0.183076
H	5.765631	3.888870	-0.359845
H	5.755613	2.252279	-1.036712
H	5.984956	2.493385	0.709928

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	C10	1.206700
O2	C12	1.205487
O3	C27	1.403770
O3	C21	1.348424
N4	N5	1.372197
N4	C10	1.383754
N4	C6	1.488024
N5	C12	1.370301
N5	H37	1.007851
C6	C7	1.529580
C6	C8	1.528025
C6	C9	1.531587
C7	H28	1.088707
C7	H29	1.089846
C7	H30	1.092280
C8	H33	1.091484
C8	H32	1.087745
C8	H31	1.089558
C9	H36	1.090815
C9	H35	1.091505
C9	H34	1.085228
C10	C11	1.498924
C11	C13	1.391425
C11	C14	1.385214
C12	C15	1.498217
C13	H38	1.084793
C13	C16	1.386261
C14	H39	1.082860
C14	C17	1.392220
C15	C18	1.389164
C15	C20	1.394613
C16	C19	1.392893
C16	C22	1.500407
C17	C23	1.500688
C17	C19	1.388764
C18	C24	1.501818
C18	C21	1.405341
C19	H40	1.084988
C20	C25	1.378074
C20	H41	1.081909
C21	C26	1.388080
C22	H42	1.089490
C22	H43	1.092018
C22	H44	1.089812
C23	H46	1.091068
C23	H45	1.090626
C23	H47	1.089207
C24	H50	1.089608
C24	H49	1.087491
C24	H48	1.091794
C25	H51	1.081838
C25	C26	1.389417
C26	H52	1.081293
C27	H53	1.087681
C27	H54	1.094790
C27	H55	1.094511

Total SCF energy

	Value	Units
Total Energy	-1190.48886370	Eh
Nuclear Repulsion	2623.19645939	Eh
Electronic Energy	-3813.68532310	Eh
One Electron Energy	-6833.27298815	Eh
Two Electron Energy	3019.58766505	Eh
Potential Energy	-2375.72474869	Eh
Kinetic Energy	1185.23588499	Eh
Virial Ratio	2.00443201
Dispersion correction	-0.033043423	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.62450	1.54878	2.17328
y	6.82068	-6.27030	0.55038
z	-7.10514	5.75799	-1.34716
μ [Debye]			6.64811

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1190.4888637	Eh
Final Single Point Energy	-1190.52190713
Nuclear Repulsion	2623.19645939	Eh
Dispersion correction	-0.033043423	Eh

Report data

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