meptyl-dinocap_CONF86_gas

Title:	meptyl-dinocap_CONF86_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/422014
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_CONF86_gas
O	-0.318666	1.024811	1.613615
O	0.711286	3.459726	1.096678
O	1.533585	3.571454	-0.877940
O	4.804962	0.172382	-1.829325
O	4.473813	-1.820027	-1.117862
O	-1.395832	1.664433	-0.250586
N	1.223194	2.974017	0.119130
N	4.191896	-0.650418	-1.198089
C	0.355967	-1.723676	1.753964
C	-0.338604	-2.706801	0.803972
C	-1.360022	-2.061681	-0.122970
C	-2.038064	-3.065832	-1.045797
C	1.152345	-0.698175	0.977248
C	-3.072601	-2.427833	-1.963816
C	1.238614	-2.456570	2.764051
C	-3.739725	-3.423494	-2.903923
C	0.779449	0.645094	0.916266
C	2.285295	-1.099058	0.282163
C	1.538152	1.546813	0.162784
C	3.011034	-0.194035	-0.467481
C	2.647023	1.134982	-0.546256
C	-4.772217	-2.776287	-3.815524
C	-1.377526	1.570158	0.940582
C	-2.422258	1.967030	1.886680
C	-3.558132	2.507817	1.448025
C	-4.671715	2.962093	2.318914
H	-0.421370	-1.207039	2.319117
H	-0.833755	-3.471790	1.410489
H	0.414713	-3.238664	0.211647
H	-0.884378	-1.284685	-0.729029
H	-2.121066	-1.551600	0.477814
H	-2.515502	-3.849896	-0.448060
H	-1.278085	-3.571182	-1.651500
H	-3.838481	-1.931277	-1.358089
H	-2.597394	-1.634881	-2.550752
H	0.633605	-3.134348	3.366812
H	2.008456	-3.058460	2.278926
H	1.735812	-1.761692	3.440536
H	-2.974429	-3.916623	-3.510830
H	-4.213625	-4.216053	-2.316764
H	2.596758	-2.134044	0.314406
H	3.213767	1.838157	-1.138586
H	-4.319954	-2.001376	-4.436310
H	-5.232572	-3.505162	-4.482663
H	-5.571298	-2.307369	-3.238972
H	-2.234217	1.822006	2.943283
H	-3.688297	2.638355	0.378241
H	-4.471040	2.791049	3.374960
H	-4.856434	4.028079	2.172483
H	-5.598944	2.449895	2.055181

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	1.355115
O1	C23	1.368050
O2	N7	1.205638
O3	N7	1.203089
O4	N8	1.204703
O5	N8	1.205777
O6	C23	1.195033
N7	C19	1.462195
N8	C20	1.461680
C9	C13	1.512996
C9	C15	1.528553
C9	H27	1.091130
C9	C10	1.533443
C10	H29	1.095999
C10	H28	1.094644
C10	C11	1.522727
C11	H30	1.094197
C11	C12	1.523046
C11	H31	1.095588
C12	H33	1.095364
C12	C14	1.523177
C12	H32	1.095442
C13	C17	1.395400
C13	C18	1.388318
C14	H34	1.095466
C14	C16	1.523219
C14	H35	1.095029
C15	H38	1.089813
C15	H37	1.090997
C15	H36	1.090293
C16	H40	1.094297
C16	H39	1.094162
C16	C22	1.521819
C17	C19	1.398736
C18	H41	1.081316
C18	C20	1.381206
C19	C21	1.379107
C20	C21	1.380216
C21	H42	1.080050
C22	H43	1.091056
C22	H45	1.091250
C22	H44	1.090073
C23	C24	1.464266
C24	H46	1.082959
C24	C25	1.332321
C25	H47	1.085551
C25	C26	1.484884
C26	H48	1.088467
C26	H49	1.091737
C26	H50	1.091630

Total SCF energy

	Value	Units
Total Energy	-1261.16022633	Eh
Nuclear Repulsion	2426.42649020	Eh
Electronic Energy	-3687.58671653	Eh
One Electron Energy	-6540.10054830	Eh
Two Electron Energy	2852.51383177	Eh
Potential Energy	-2517.19899750	Eh
Kinetic Energy	1256.03877116	Eh
Virial Ratio	2.00407747
Dispersion correction	-0.024190350	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-44.77648	42.70001	-2.07647
y	-30.42838	29.52407	-0.90431
z	-1.23724	2.92263	1.68539
μ [Debye]			7.17582

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1261.16022633	Eh
Final Single Point Energy	-1261.18441668
Nuclear Repulsion	2426.4264902	Eh
Dispersion correction	-0.024190350	Eh

Report data

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