meptyl-dinocap_CONF12_gas

Title:	meptyl-dinocap_CONF12_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/422218
Program:	Orca 4.2.1 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C18H24N2O6
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

50
meptyl-dinocap_CONF12_gas
O	-0.561233	0.680289	1.255517
O	1.363415	3.483143	-0.882711
O	0.280569	3.220116	0.946148
O	5.081196	0.465386	-1.378571
O	4.860492	-1.571881	-0.757311
O	-1.451421	1.293992	-0.712439
N	0.972898	2.821522	0.042846
N	4.468949	-0.436803	-0.866048
C	0.348735	-2.001201	1.405991
C	0.187067	-3.183636	0.442385
C	-0.536598	-2.858677	-0.860346
C	-2.021668	-2.557678	-0.694292
C	1.138854	-0.875324	0.775219
C	-2.697454	-2.233696	-2.021565
C	1.010213	-2.440574	2.713270
C	-4.212398	-2.077608	-1.935308
C	0.649504	0.429265	0.702762
C	2.405693	-1.132046	0.268328
C	1.418638	1.430056	0.098593
C	3.144046	-0.130386	-0.330366
C	2.659601	1.157634	-0.437451
C	-4.659250	-0.903536	-1.075189
C	-1.563847	1.186023	0.472906
C	-2.723154	1.522639	1.299755
C	-3.801747	2.081075	0.752412
C	-5.026578	2.469373	1.495500
H	-0.646249	-1.632369	1.655543
H	-0.355035	-3.974751	0.970098
H	1.170983	-3.607492	0.218061
H	-0.427151	-3.709894	-1.538362
H	-0.047415	-2.017992	-1.362795
H	-2.162723	-1.725876	0.001916
H	-2.514330	-3.421485	-0.232800
H	-2.261892	-1.315760	-2.429768
H	-2.463532	-3.026497	-2.739116
H	2.008415	-2.848448	2.543810
H	1.104948	-1.609388	3.411725
H	0.416781	-3.217405	3.196444
H	-4.609369	-1.950334	-2.945589
H	-4.653814	-3.003659	-1.554015
H	2.814954	-2.131148	0.327409
H	3.235553	1.936196	-0.915658
H	-4.385038	-1.034275	-0.027783
H	-4.198441	0.024019	-1.419438
H	-5.741437	-0.774111	-1.113118
H	-2.665531	1.323936	2.362706
H	-3.797247	2.274636	-0.315408
H	-5.219604	3.537439	1.381416
H	-5.897063	1.952988	1.086578
H	-4.959165	2.243681	2.557959

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	C23	1.368752
O1	C17	1.354413
O2	N7	1.202872
O3	N7	1.205882
O4	N8	1.204770
O5	N8	1.205625
O6	C23	1.195550
N7	C19	1.462180
N8	C20	1.461579
C9	C15	1.529569
C9	C10	1.533892
C9	C13	1.513195
C9	H27	1.090095
C10	C11	1.525253
C10	H28	1.094632
C10	H29	1.094562
C11	H31	1.094763
C11	H30	1.093734
C11	C12	1.524338
C12	H32	1.093845
C12	H33	1.096291
C12	C14	1.524239
C13	C18	1.388426
C13	C17	1.395230
C14	H34	1.094966
C14	H35	1.094592
C14	C16	1.525405
C15	H37	1.089809
C15	H36	1.091552
C15	H38	1.090452
C16	C22	1.522474
C16	H39	1.092910
C16	H40	1.094442
C17	C19	1.399346
C18	C20	1.380914
C18	H41	1.081291
C19	C21	1.378966
C20	C21	1.380272
C21	H42	1.080075
C22	H45	1.090559
C22	H43	1.090571
C22	H44	1.091426
C23	C24	1.463210
C24	H46	1.082898
C24	C25	1.332215
C25	H47	1.085231
C25	C26	1.484307
C26	H50	1.088256
C26	H48	1.091347
C26	H49	1.091611

Total SCF energy

	Value	Units
Total Energy	-1261.15795339	Eh
Nuclear Repulsion	2497.89151894	Eh
Electronic Energy	-3759.04947234	Eh
One Electron Energy	-6682.95465466	Eh
Two Electron Energy	2923.90518232	Eh
Potential Energy	-2517.20152534	Eh
Kinetic Energy	1256.04357194	Eh
Virial Ratio	2.00407182
Dispersion correction	-0.027817741	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-43.91978	41.76615	-2.15363
y	-26.18463	25.11941	-1.06522
z	2.64837	-1.31498	1.33340
μ [Debye]			6.98452

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1261.15795339	Eh
Final Single Point Energy	-1261.18577114
Nuclear Repulsion	2497.89151894	Eh
Dispersion correction	-0.027817741	Eh

Report data

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