meptyl-dinocap_CONF293_gas

Title:	meptyl-dinocap_CONF293_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/422120
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_CONF293_gas
O	-0.781243	0.879368	0.799604
O	-0.395157	2.876971	-0.962713
O	1.612902	3.620259	-0.904803
O	4.682971	-1.699883	-0.606910
O	4.956148	0.210515	-1.534913
O	-0.071484	2.575469	2.088433
N	0.787117	2.757836	-0.758085
N	4.317280	-0.588622	-0.898755
C	0.143330	-1.678023	1.556276
C	-0.479759	-2.750413	0.652193
C	-1.471309	-2.218222	-0.373320
C	-2.122571	-3.324548	-1.193306
C	0.961636	-0.698652	0.743816
C	-3.152436	-2.801283	-2.186135
C	0.967260	-2.314865	2.674752
C	-3.811395	-3.900304	-3.009447
C	0.475840	0.565704	0.405004
C	2.220399	-1.063275	0.287563
C	1.269635	1.442138	-0.340869
C	2.989446	-0.179132	-0.444807
C	2.536554	1.086477	-0.755858
C	-4.853840	-3.367433	-3.981603
C	-0.979094	1.950146	1.627961
C	-2.413101	2.150093	1.847855
C	-2.845504	3.132480	2.636779
C	-4.274155	3.432499	2.908975
H	-0.674515	-1.133590	2.031583
H	-0.985375	-3.478099	1.295114
H	0.318645	-3.303737	0.144498
H	-0.973996	-1.518167	-1.051631
H	-2.247950	-1.641402	0.138924
H	-2.601694	-4.044226	-0.520648
H	-1.349201	-3.884216	-1.730124
H	-3.924173	-2.242399	-1.645535
H	-2.676936	-2.079219	-2.858545
H	1.745503	-2.978418	2.294927
H	1.444822	-1.561573	3.300990
H	0.320966	-2.917683	3.312935
H	-3.042987	-4.450150	-3.560996
H	-4.276395	-4.627597	-2.336996
H	2.612080	-2.043695	0.518122
H	3.146267	1.779407	-1.316786
H	-5.309879	-4.170498	-4.560694
H	-5.655111	-2.845651	-3.455727
H	-4.413315	-2.661990	-4.687904
H	-3.101901	1.488374	1.337250
H	-2.110566	3.772535	3.114846
H	-4.478654	3.385834	3.980311
H	-4.515079	4.449403	2.593205
H	-4.947908	2.746472	2.398843

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	1.354382
O1	C23	1.368169
O2	N7	1.205752
O3	N7	1.203005
O4	N8	1.205738
O5	N8	1.204769
O6	C23	1.194495
N7	C19	1.462174
N8	C20	1.461812
C9	C15	1.528207
C9	H27	1.091419
C9	C10	1.534805
C9	C13	1.512906
C10	H29	1.096071
C10	H28	1.094770
C10	C11	1.522523
C11	H30	1.094305
C11	H31	1.094663
C11	C12	1.523311
C12	H33	1.095218
C12	C14	1.523200
C12	H32	1.095429
C13	C18	1.387660
C13	C17	1.396205
C14	H34	1.095526
C14	C16	1.523127
C14	H35	1.095268
C15	H37	1.089811
C15	H36	1.090977
C15	H38	1.090121
C16	H40	1.094244
C16	H39	1.094069
C16	C22	1.521752
C17	C19	1.398061
C18	H41	1.080646
C18	C20	1.381849
C19	C21	1.379781
C20	C21	1.379721
C21	H42	1.080066
C22	H45	1.091134
C22	H44	1.091255
C22	H43	1.090060
C23	C24	1.464482
C24	H46	1.083067
C24	C25	1.332088
C25	C26	1.484973
C25	H47	1.085519
C26	H50	1.088490
C26	H49	1.091718
C26	H48	1.091677

Total SCF energy

	Value	Units
Total Energy	-1261.15978164	Eh
Nuclear Repulsion	2401.81996314	Eh
Electronic Energy	-3662.97974478	Eh
One Electron Energy	-6490.77366769	Eh
Two Electron Energy	2827.79392292	Eh
Potential Energy	-2517.20122582	Eh
Kinetic Energy	1256.04144418	Eh
Virial Ratio	2.00407497
Dispersion correction	-0.023406272	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-44.89784	42.50628	-2.39156
y	-32.03344	31.00942	-1.02402
z	-0.85674	2.06021	1.20347
μ [Debye]			7.28592

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1261.15978164	Eh
Final Single Point Energy	-1261.18318791
Nuclear Repulsion	2401.81996314	Eh
Dispersion correction	-0.023406272	Eh

Report data

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