meptyl-dinocap_CONF675_gas

Title:	meptyl-dinocap_CONF675_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/422052
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_CONF675_gas
O	-1.437605	1.218304	0.142585
O	-0.097570	2.395480	2.162239
O	1.867881	2.993622	1.555905
O	4.503468	-0.621991	-0.242475
O	3.555420	-2.079271	-1.492525
O	-0.842149	3.214136	-0.698257
N	0.894429	2.290563	1.484801
N	3.540053	-1.105907	-0.779821
C	-1.333967	-1.017814	-1.633447
C	-2.274665	-1.714509	-0.636731
C	-1.589433	-2.680384	0.326041
C	-0.952333	-3.896045	-0.341618
C	-0.128703	-0.401023	-0.953551
C	-0.107755	-4.743456	0.606762
C	-2.095828	-0.061217	-2.552078
C	1.214924	-4.093535	1.001675
C	-0.211711	0.691842	-0.087350
C	1.118057	-0.972691	-1.162534
C	0.941935	1.187433	0.526209
C	2.247840	-0.466386	-0.546508
C	2.181063	0.625298	0.292368
C	2.030846	-4.952659	1.956352
C	-1.666529	2.532371	-0.166876
C	-3.026644	2.909642	0.222173
C	-3.475007	4.142962	-0.008695
C	-4.827248	4.635358	0.356673
H	-0.924081	-1.794672	-2.285594
H	-3.029588	-2.253170	-1.218972
H	-2.818735	-0.961278	-0.063352
H	-2.330205	-3.030986	1.050396
H	-0.844817	-2.137351	0.915051
H	-0.322867	-3.590300	-1.183792
H	-1.745837	-4.510982	-0.777024
H	-0.687345	-4.972552	1.507929
H	0.103830	-5.707317	0.134525
H	-2.760558	-0.634146	-3.199603
H	-2.717613	0.645794	-2.005765
H	-1.420165	0.504455	-3.193494
H	1.802200	-3.895832	0.099263
H	1.032946	-3.118354	1.462248
H	1.206218	-1.825657	-1.820175
H	3.065510	1.026909	0.764747
H	1.488241	-5.138134	2.884900
H	2.265350	-5.922312	1.514283
H	2.975151	-4.474264	2.216417
H	-3.642570	2.164518	0.710348
H	-2.810470	4.851204	-0.493570
H	-5.354301	5.000716	-0.527129
H	-5.436685	3.867127	0.829352
H	-4.749475	5.482743	1.040952

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	1.369286
O1	C17	1.353827
O2	N7	1.205816
O3	N7	1.202895
O4	N8	1.204609
O5	N8	1.206491
O6	C23	1.194475
N7	C19	1.462208
N8	C20	1.460560
C9	C10	1.537446
C9	H27	1.093988
C9	C15	1.529507
C9	C13	1.515042
C10	C11	1.526233
C10	H29	1.091848
C10	H28	1.095020
C11	H31	1.093742
C11	C12	1.526269
C11	H30	1.093780
C12	H33	1.094246
C12	C14	1.526710
C12	H32	1.094972
C13	C18	1.387404
C13	C17	1.396978
C14	H34	1.095679
C14	C16	1.525724
C14	H35	1.093985
C15	H38	1.089917
C15	H36	1.090597
C15	H37	1.088549
C16	C22	1.521588
C16	H40	1.093719
C16	H39	1.094681
C17	C19	1.397485
C18	C20	1.382839
C18	H41	1.080655
C19	C21	1.380621
C20	C21	1.378385
C21	H42	1.080130
C22	H45	1.090049
C22	H44	1.091166
C22	H43	1.091340
C23	C24	1.464106
C24	H46	1.083000
C24	C25	1.332444
C25	H47	1.085504
C25	C26	1.484757
C26	H50	1.091947
C26	H49	1.088585
C26	H48	1.091960

Total SCF energy

	Value	Units
Total Energy	-1261.15526524	Eh
Nuclear Repulsion	2489.21745812	Eh
Electronic Energy	-3750.37272336	Eh
One Electron Energy	-6665.60274822	Eh
Two Electron Energy	2915.23002487	Eh
Potential Energy	-2517.18949217	Eh
Kinetic Energy	1256.03422693	Eh
Virial Ratio	2.00407715
Dispersion correction	-0.027415798	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-26.51921	23.78770	-2.73150
y	-28.45933	28.12647	-0.33286
z	-1.35149	0.88349	-0.46800
μ [Debye]			7.09472

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1261.15526524	Eh
Final Single Point Energy	-1261.18268104
Nuclear Repulsion	2489.21745812	Eh
Dispersion correction	-0.027415798	Eh

Report data

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