Methoxyfenozide_CONF23_gas

Title:	Methoxyfenozide_CONF23_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/344502
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_CONF23_gas
O	-3.609988	-0.975313	0.567565
O	-0.606916	0.720675	1.947520
O	4.524688	0.572343	-0.263860
N	-2.210091	0.584511	-0.325698
N	-0.884274	0.921830	-0.293649
C	-3.200614	1.698726	-0.325056
C	-2.572378	2.899018	-1.036062
C	-3.593908	2.104292	1.095276
C	-4.431068	1.280631	-1.135055
C	-2.529306	-0.683991	0.114697
C	-1.470413	-1.724811	-0.065968
C	-0.167969	1.019389	0.865005
C	-1.142398	-2.534849	1.007109
C	-0.901377	-1.957854	-1.314871
C	1.201046	1.589141	0.629807
C	-0.224805	-3.571620	0.854636
C	-0.004832	-2.998647	-1.498342
C	2.279154	0.781633	0.295335
C	0.326925	-3.790005	-0.399863
C	1.336008	2.971002	0.759550
C	3.519413	1.404160	0.072890
C	0.149263	-4.426841	2.029547
C	0.619008	-3.261576	-2.838013
C	2.170776	-0.708403	0.171345
C	2.565035	3.557661	0.546142
C	3.661589	2.779461	0.197105
C	5.800279	1.109751	-0.496264
H	-1.721741	3.315050	-0.497272
H	-3.320241	3.687643	-1.114761
H	-2.254207	2.654108	-2.051902
H	-2.731354	2.441215	1.668921
H	-4.055354	1.279698	1.632622
H	-4.311566	2.925953	1.056025
H	-4.142797	0.941644	-2.131520
H	-5.087774	2.143053	-1.256361
H	-5.002694	0.492773	-0.654612
H	-0.432493	1.126229	-1.169945
H	-1.597467	-2.348148	1.971934
H	-1.176602	-1.333863	-2.157956
H	1.036527	-4.600577	-0.529597
H	0.481243	3.575354	1.034906
H	0.891456	-5.177499	1.761365
H	0.563539	-3.824799	2.839330
H	-0.720366	-4.949724	2.430105
H	0.478502	-4.297842	-3.147675
H	0.190762	-2.626456	-3.612475
H	1.694459	-3.074845	-2.817173
H	2.907744	-1.206128	0.801710
H	1.192629	-1.078263	0.465845
H	2.354013	-1.040172	-0.851802
H	2.682741	4.628106	0.648135
H	4.614741	3.261710	0.029763
H	5.805876	1.815823	-1.332677
H	6.448383	0.272864	-0.746277
H	6.205417	1.612169	0.387742

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	1.207407
O2	C12	1.205713
O3	C21	1.347553
O3	C27	1.403550
N4	C10	1.380197
N4	N5	1.368430
N4	C6	1.490842
N5	C12	1.365683
N5	H37	1.006866
C6	C8	1.528564
C6	C7	1.530004
C6	C9	1.531313
C7	H28	1.089477
C7	H30	1.092312
C7	H29	1.089689
C8	H33	1.091650
C8	H32	1.087027
C8	H31	1.089305
C9	H34	1.091309
C9	H35	1.090756
C9	H36	1.085496
C10	C11	1.495727
C11	C14	1.392074
C11	C13	1.383925
C12	C15	1.501379
C13	H38	1.082974
C13	C16	1.392882
C14	C17	1.385895
C14	H39	1.084392
C15	C18	1.387897
C15	C20	1.394485
C16	C19	1.387756
C16	C22	1.500582
C17	C19	1.393903
C17	C23	1.501008
C18	C21	1.405441
C18	C24	1.499109
C19	H40	1.085077
C20	C25	1.378484
C20	H41	1.082444
C21	C26	1.388199
C22	H43	1.090792
C22	H42	1.089155
C22	H44	1.090921
C23	H46	1.089295
C23	H45	1.090633
C23	H47	1.091741
C24	H49	1.086415
C24	H48	1.090051
C24	H50	1.091089
C25	H51	1.081716
C25	C26	1.389191
C26	H52	1.081234
C27	H54	1.087624
C27	H53	1.094603
C27	H55	1.094544

Total SCF energy

	Value	Units
Total Energy	-1190.48922100	Eh
Nuclear Repulsion	2610.04553219	Eh
Electronic Energy	-3800.53475319	Eh
One Electron Energy	-6807.04561556	Eh
Two Electron Energy	3006.51086237	Eh
Potential Energy	-2375.72817793	Eh
Kinetic Energy	1185.23895692	Eh
Virial Ratio	2.00442971
Dispersion correction	-0.032831244	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.68421	1.28561	1.96982
y	0.78934	-0.04367	0.74567
z	-7.88003	6.36759	-1.51244
μ [Debye]			6.59090

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1190.489221	Eh
Final Single Point Energy	-1190.52205225
Nuclear Repulsion	2610.04553219	Eh
Dispersion correction	-0.032831244	Eh

Report data

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