meptyl-dinocap_CONF1201_gas

Title:	meptyl-dinocap_CONF1201_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/422216
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_CONF1201_gas
O	-0.806232	0.921895	0.402795
O	1.586587	3.549943	-1.209758
O	0.185525	3.381947	0.401996
O	5.256276	0.403889	-0.866489
O	4.807546	-1.627192	-0.357639
O	-0.556701	1.110594	2.624584
N	1.023539	2.935684	-0.339022
N	4.506712	-0.470338	-0.512577
C	-0.059101	-1.832930	0.864261
C	-0.087935	-3.020738	-0.105424
C	-0.401989	-2.683555	-1.561112
C	-1.679722	-1.879302	-1.790930
C	0.894735	-0.749427	0.416868
C	-2.945004	-2.505181	-1.217373
C	0.297291	-2.296584	2.278423
C	-4.190650	-1.673459	-1.497064
C	0.498757	0.577877	0.256072
C	2.223003	-1.066344	0.165790
C	1.418892	1.539908	-0.161387
C	3.116943	-0.097522	-0.249825
C	2.731035	1.214392	-0.436704
C	-5.455673	-2.271792	-0.900269
C	-1.253944	1.219062	1.661627
C	-2.661219	1.622476	1.668352
C	-3.416191	1.770267	0.580247
C	-4.845916	2.175575	0.600219
H	-1.068180	-1.419345	0.900010
H	-0.824044	-3.733128	0.277459
H	0.868539	-3.551701	-0.064746
H	-0.464987	-3.623579	-2.117107
H	0.438382	-2.137962	-2.000107
H	-1.807961	-1.743456	-2.869052
H	-1.565624	-0.869935	-1.385225
H	-3.077353	-3.512212	-1.628195
H	-2.847672	-2.634785	-0.134081
H	0.294010	-1.466711	2.982929
H	-0.423672	-3.038161	2.624612
H	1.284294	-2.761670	2.309195
H	-4.041446	-0.664899	-1.097434
H	-4.313573	-1.553067	-2.577399
H	2.563007	-2.085128	0.290907
H	3.429443	1.963790	-0.779144
H	-5.650606	-3.267401	-1.301488
H	-5.375307	-2.366193	0.183910
H	-6.330420	-1.656645	-1.113124
H	-3.064228	1.807525	2.656464
H	-2.984827	1.594550	-0.399133
H	-5.220970	2.327243	1.610530
H	-4.988342	3.100128	0.037758
H	-5.463804	1.418454	0.112897

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	1.368727
O1	C17	1.357524
O2	N7	1.205205
O3	N7	1.204378
O4	N8	1.204729
O5	N8	1.205329
O6	C23	1.193817
N7	C19	1.461523
N8	C20	1.462699
C9	C15	1.530309
C9	C10	1.533626
C9	C13	1.511272
C9	H27	1.091133
C10	C11	1.526876
C10	H29	1.094723
C10	H28	1.093597
C11	H31	1.093898
C11	H30	1.093958
C11	C12	1.527168
C12	C14	1.523690
C12	H32	1.094188
C12	H33	1.093817
C13	C18	1.388442
C13	C17	1.394414
C14	H35	1.095350
C14	H34	1.095629
C14	C16	1.523687
C15	H36	1.088590
C15	H38	1.091525
C15	H37	1.090675
C16	H40	1.093951
C16	C22	1.521332
C16	H39	1.095061
C17	C19	1.395143
C18	C20	1.382201
C18	H41	1.081285
C19	C21	1.379666
C20	C21	1.380205
C21	H42	1.080109
C22	H44	1.091244
C22	H45	1.090365
C22	H43	1.090969
C23	C24	1.463971
C24	C25	1.332590
C24	H46	1.083063
C25	C26	1.486199
C25	H47	1.084498
C26	H48	1.088300
C26	H50	1.092017
C26	H49	1.091534

Total SCF energy

	Value	Units
Total Energy	-1261.15720944	Eh
Nuclear Repulsion	2498.14868636	Eh
Electronic Energy	-3759.30589580	Eh
One Electron Energy	-6683.02270423	Eh
Two Electron Energy	2923.71680843	Eh
Potential Energy	-2517.19584352	Eh
Kinetic Energy	1256.03863408	Eh
Virial Ratio	2.00407517
Dispersion correction	-0.027986172	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-47.56812	45.10126	-2.46686
y	-28.43748	27.35056	-1.08692
z	-3.71112	3.55856	-0.15256
μ [Debye]			6.86288

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1261.15720944	Eh
Final Single Point Energy	-1261.18519561
Nuclear Repulsion	2498.14868636	Eh
Dispersion correction	-0.027986172	Eh

Report data

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