meptyl-dinocap_CONF514_gas

Title:	meptyl-dinocap_CONF514_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/422081
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_CONF514_gas
O	-0.461183	0.902859	0.428794
O	2.188500	3.802006	-0.459954
O	0.490134	3.392711	0.779509
O	5.738238	0.577177	-0.087748
O	5.246001	-1.498516	0.097186
O	-0.569092	1.775204	-1.634982
N	1.463084	3.060647	0.149358
N	4.955361	-0.329764	0.038197
C	0.209624	-1.788109	0.478238
C	-0.291836	-2.144131	-0.933903
C	-1.593051	-2.941734	-0.964325
C	-2.796461	-2.157312	-0.454182
C	1.253935	-0.700281	0.376405
C	-4.116046	-2.902488	-0.597694
C	0.704174	-3.022334	1.225790
C	-5.306434	-2.100080	-0.086895
C	0.863241	0.641151	0.313931
C	2.605279	-0.996020	0.296775
C	1.822039	1.643631	0.161728
C	3.537409	0.013601	0.132198
C	3.164802	1.338408	0.052454
C	-6.632483	-2.827027	-0.253031
C	-1.115669	1.513500	-0.605153
C	-2.527013	1.759091	-0.308097
C	-3.125526	1.475317	0.848223
C	-4.562615	1.726858	1.129850
H	-0.625865	-1.381805	1.051386
H	0.498615	-2.703204	-1.444942
H	-0.432033	-1.232471	-1.521948
H	-1.488669	-3.873433	-0.399811
H	-1.780768	-3.244651	-1.998506
H	-2.859247	-1.206887	-0.994867
H	-2.655631	-1.890021	0.598681
H	-4.277002	-3.159380	-1.650121
H	-4.062647	-3.855684	-0.060642
H	1.131665	-2.762578	2.194573
H	-0.122087	-3.708044	1.410361
H	1.455079	-3.578708	0.662057
H	-5.151062	-1.859342	0.970109
H	-5.344413	-1.140436	-0.612322
H	2.937693	-2.022102	0.353386
H	3.896869	2.120939	-0.082669
H	-6.636976	-3.772319	0.291866
H	-7.467034	-2.230960	0.116505
H	-6.829767	-3.053500	-1.301898
H	-3.076919	2.211286	-1.124326
H	-2.551225	1.030269	1.653196
H	-4.674272	2.379144	1.997909
H	-5.076687	2.185230	0.287037
H	-5.071020	0.791919	1.375190

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	C17	1.354911
O1	C23	1.367582
O2	N7	1.202956
O3	N7	1.205814
O4	N8	1.204699
O5	N8	1.205791
O6	C23	1.194899
N7	C19	1.461826
N8	C20	1.461959
C9	H27	1.091615
C9	C13	1.511398
C9	C15	1.525361
C9	C10	1.540245
C10	H29	1.093881
C10	H28	1.094777
C10	C11	1.526518
C11	H30	1.094365
C11	C12	1.524388
C11	H31	1.093859
C12	H33	1.095353
C12	C14	1.522231
C12	H32	1.095258
C13	C18	1.385617
C13	C17	1.398565
C14	H34	1.095218
C14	C16	1.523745
C14	H35	1.095381
C15	H36	1.090304
C15	H38	1.091423
C15	H37	1.089482
C16	C22	1.521335
C16	H40	1.094729
C16	H39	1.095150
C17	C19	1.395502
C18	H41	1.080069
C18	C20	1.383939
C19	C21	1.381345
C20	C21	1.378517
C21	H42	1.080063
C22	H44	1.090105
C22	H43	1.091105
C22	H45	1.091024
C23	C24	1.463027
C24	C25	1.332600
C24	H46	1.083101
C25	C26	1.485871
C25	H47	1.084376
C26	H48	1.091545
C26	H50	1.092144
C26	H49	1.088443

Total SCF energy

	Value	Units
Total Energy	-1261.15702816	Eh
Nuclear Repulsion	2449.05075034	Eh
Electronic Energy	-3710.20777850	Eh
One Electron Energy	-6584.87739864	Eh
Two Electron Energy	2874.66962014	Eh
Potential Energy	-2517.19145591	Eh
Kinetic Energy	1256.03442775	Eh
Virial Ratio	2.00407839
Dispersion correction	-0.026976778	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-57.32035	54.71560	-2.60475
y	-34.05055	32.55952	-1.49103
z	1.64052	-0.72934	0.91118
μ [Debye]			7.97255

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1261.15702816	Eh
Final Single Point Energy	-1261.18400494
Nuclear Repulsion	2449.05075034	Eh
Dispersion correction	-0.026976778	Eh

Report data

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