Methoxyfenozide_CONF19_gas

Title:	Methoxyfenozide_CONF19_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/344503
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_CONF19_gas
O	-3.665654	-0.955427	0.355285
O	-0.539708	0.210020	1.960314
O	4.122345	2.982144	0.708062
N	-2.165015	0.655250	-0.244562
N	-0.813023	0.874670	-0.192218
C	-3.064806	1.817361	-0.008473
C	-3.382133	1.984777	1.477129
C	-4.350810	1.641100	-0.820868
C	-2.365402	3.075038	-0.526618
C	-2.570167	-0.650815	-0.048868
C	-1.569915	-1.701576	-0.425860
C	-0.065346	0.558136	0.908071
C	-1.279660	-2.699978	0.488725
C	-0.998753	-1.733981	-1.694294
C	1.406065	0.636098	0.629888
C	-0.399065	-3.726473	0.159056
C	-0.127442	-2.752280	-2.052701
C	2.112018	1.817885	0.804543
C	0.165784	-3.735596	-1.109988
C	2.028454	-0.535172	0.200024
C	3.489124	1.806103	0.526263
C	-0.092096	-4.804640	1.156349
C	0.517763	-2.777417	-3.407944
C	1.468266	3.086684	1.281531
C	3.381952	-0.521398	-0.063042
C	4.118381	0.645798	0.095580
C	5.501890	3.056145	0.460837
H	-2.478600	2.147062	2.063605
H	-3.890527	1.110567	1.876870
H	-4.033897	2.848760	1.618708
H	-4.977196	0.836621	-0.449224
H	-4.124798	1.446825	-1.870598
H	-4.929331	2.564444	-0.773020
H	-2.104534	2.990768	-1.583762
H	-1.463446	3.320442	0.032152
H	-3.047742	3.919117	-0.428024
H	-0.335952	1.028485	-1.066382
H	-1.735196	-2.669164	1.470588
H	-1.249962	-0.966567	-2.418865
H	0.849394	-4.534433	-1.377743
H	1.452830	-1.444192	0.081169
H	-0.955241	-5.455570	1.305047
H	0.738694	-5.430482	0.833034
H	0.165750	-4.383846	2.128401
H	-0.065111	-2.221300	-4.141424
H	1.513195	-2.329659	-3.375641
H	0.632459	-3.795256	-3.779764
H	0.421488	2.942689	1.540023
H	1.968593	3.470471	2.170248
H	1.521641	3.870904	0.524973
H	3.879493	-1.423604	-0.392967
H	5.178359	0.630934	-0.117710
H	5.748760	2.833391	-0.582083
H	6.075021	2.383875	1.106784
H	5.800518	4.079707	0.674987

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	1.206739
O2	C12	1.205578
O3	C27	1.403475
O3	C21	1.347996
N4	N5	1.370681
N4	C10	1.381394
N4	C6	1.488578
N5	H37	1.007680
N5	C12	1.367425
C6	C7	1.528312
C6	C9	1.529507
C6	C8	1.531294
C7	H30	1.091470
C7	H29	1.087428
C7	H28	1.089340
C8	H33	1.090660
C8	H32	1.091218
C8	H31	1.085203
C9	H36	1.089852
C9	H34	1.092111
C9	H35	1.089023
C10	C11	1.498908
C11	C14	1.391474
C11	C13	1.384746
C12	C15	1.499505
C13	H38	1.082828
C13	C16	1.392056
C14	H39	1.084912
C14	C17	1.387289
C15	C18	1.387622
C15	C20	1.394283
C16	C22	1.500422
C16	C19	1.389104
C17	C23	1.501201
C17	C19	1.393413
C18	C24	1.500595
C18	C21	1.404991
C19	H40	1.084968
C20	H41	1.082491
C20	C25	1.378895
C21	C26	1.388438
C22	H44	1.090155
C22	H43	1.089230
C22	H42	1.091256
C23	H47	1.089680
C23	H45	1.089496
C23	H46	1.091978
C24	H49	1.089696
C24	H48	1.087794
C24	H50	1.090977
C25	H51	1.081838
C25	C26	1.389185
C26	H52	1.081326
C27	H55	1.087528
C27	H53	1.094644
C27	H54	1.094383

Total SCF energy

	Value	Units
Total Energy	-1190.48989284	Eh
Nuclear Repulsion	2607.68127083	Eh
Electronic Energy	-3798.17116367	Eh
One Electron Energy	-6802.24220560	Eh
Two Electron Energy	3004.07104193	Eh
Potential Energy	-2375.72238704	Eh
Kinetic Energy	1185.23249420	Eh
Virial Ratio	2.00443575
Dispersion correction	-0.032621825	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.17055	1.87913	2.04968
y	7.41656	-6.69147	0.72509
z	-5.55635	4.18541	-1.37094
μ [Debye]			6.53317

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1190.48989284	Eh
Final Single Point Energy	-1190.52251466
Nuclear Repulsion	2607.68127083	Eh
Dispersion correction	-0.032621825	Eh

Report data

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