Methoxyfenozide_CONF13_gas

Title:	Methoxyfenozide_CONF13_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/344506
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_CONF13_gas
O	-3.657080	-0.950381	0.327988
O	-0.704825	0.338727	1.999080
O	4.058247	2.873893	0.030071
N	-2.177219	0.660744	-0.323035
N	-0.840538	0.939055	-0.185247
C	-3.124406	1.804735	-0.231019
C	-3.484582	2.113748	1.221283
C	-4.382040	1.503087	-1.050746
C	-2.450476	3.024423	-0.861766
C	-2.550932	-0.642108	-0.042190
C	-1.499680	-1.685725	-0.273957
C	-0.161024	0.654071	0.970377
C	-1.318583	-2.661718	0.692433
C	-0.756000	-1.729674	-1.449403
C	1.324656	0.667181	0.778376
C	-0.376803	-3.671111	0.511210
C	0.185420	-2.725942	-1.657336
C	2.036972	1.829255	0.510021
C	0.363455	-3.685489	-0.663673
C	1.953482	-0.575461	0.853393
C	3.420639	1.715214	0.292264
C	-0.171575	-4.715443	1.569247
C	1.030789	-2.745179	-2.896751
C	1.402855	3.190069	0.477724
C	3.311429	-0.660406	0.634805
C	4.051991	0.480641	0.351570
C	5.451382	2.858068	-0.140105
H	-2.599901	2.356066	1.809175
H	-3.983289	1.270881	1.694508
H	-4.157739	2.972070	1.260873
H	-4.981552	2.411438	-1.123130
H	-5.000274	0.730542	-0.605734
H	-4.122629	1.197273	-2.065620
H	-3.162577	3.849155	-0.881577
H	-2.146162	2.831729	-1.892686
H	-1.580113	3.362578	-0.302138
H	-0.304048	1.017635	-1.034865
H	-1.907047	-2.623360	1.600594
H	-0.922996	-0.987651	-2.222927
H	1.101050	-4.467131	-0.812971
H	1.371854	-1.462392	1.066479
H	-1.063880	-5.330404	1.695071
H	0.654361	-5.381062	1.321604
H	0.045557	-4.262035	2.537155
H	1.207876	-3.761242	-3.248933
H	0.567540	-2.188706	-3.710811
H	2.005685	-2.292171	-2.704360
H	1.405110	3.615787	-0.527543
H	0.373504	3.166556	0.827041
H	1.945686	3.887160	1.115500
H	3.809328	-1.619599	0.683776
H	5.116476	0.388095	0.185535
H	5.971770	2.481072	0.745809
H	5.754628	3.888990	-0.307891
H	5.757061	2.261295	-1.005394

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	1.206494
O2	C12	1.205567
O3	C27	1.403580
O3	C21	1.348268
N4	N5	1.372282
N4	C10	1.384182
N4	C6	1.488068
N5	C12	1.370555
N5	H37	1.007892
C6	C9	1.529595
C6	C7	1.527873
C6	C8	1.531204
C7	H30	1.091524
C7	H29	1.087693
C7	H28	1.089493
C8	H31	1.090759
C8	H33	1.091231
C8	H32	1.084931
C9	H36	1.088606
C9	H34	1.089800
C9	H35	1.092032
C10	C11	1.499328
C11	C14	1.391641
C11	C13	1.385377
C12	C15	1.498093
C13	H38	1.082829
C13	C16	1.392360
C14	H39	1.084816
C14	C17	1.386383
C15	C18	1.389181
C15	C20	1.394707
C16	C22	1.500730
C16	C19	1.388718
C17	C19	1.392765
C17	C23	1.500389
C18	C24	1.501653
C18	C21	1.405332
C19	H40	1.085035
C20	C25	1.378048
C20	H41	1.081824
C21	C26	1.387910
C22	H42	1.090971
C22	H44	1.090675
C22	H43	1.089287
C23	H46	1.089475
C23	H47	1.092086
C23	H45	1.089851
C24	H50	1.089660
C24	H49	1.087262
C24	H48	1.091697
C25	H51	1.081828
C25	C26	1.389476
C26	H52	1.081324
C27	H54	1.087617
C27	H55	1.094670
C27	H53	1.094428

Total SCF energy

	Value	Units
Total Energy	-1190.48872126	Eh
Nuclear Repulsion	2624.85117647	Eh
Electronic Energy	-3815.33989773	Eh
One Electron Energy	-6836.58099510	Eh
Two Electron Energy	3021.24109737	Eh
Potential Energy	-2375.72729743	Eh
Kinetic Energy	1185.23857617	Eh
Virial Ratio	2.00442961
Dispersion correction	-0.033099922	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.69361	1.48675	2.18036
y	7.04437	-6.45200	0.59237
z	-6.91998	5.59315	-1.32683
μ [Debye]			6.65998

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1190.48872126	Eh
Final Single Point Energy	-1190.52182118
Nuclear Repulsion	2624.85117647	Eh
Dispersion correction	-0.033099922	Eh

Report data

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