meptyl-dinocap_CONF228_gas

Title:	meptyl-dinocap_CONF228_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/422139
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_CONF228_gas
O	-1.153412	0.658338	0.781692
O	-0.941801	2.590924	-1.073295
O	1.026550	3.434089	-1.132447
O	4.387480	-1.698226	-0.719460
O	4.520129	0.175676	-1.747428
O	-0.427048	2.399025	1.998227
N	0.252667	2.538822	-0.915859
N	3.949171	-0.625237	-1.051601
C	-0.092360	-1.833283	1.564827
C	-0.079810	-3.259241	0.998824
C	-0.526277	-3.386001	-0.455156
C	-1.912825	-2.819611	-0.736922
C	0.645078	-0.854263	0.680084
C	-2.390566	-3.045255	-2.169663
C	0.489489	-1.798192	2.979095
C	-1.486549	-2.461748	-3.255085
C	0.095083	0.379848	0.333647
C	1.913342	-1.165352	0.209911
C	0.817493	1.266379	-0.470469
C	2.614941	-0.268830	-0.572569
C	2.085189	0.958241	-0.917814
C	-1.210667	-0.971882	-3.100416
C	-1.339096	1.735123	1.604605
C	-2.762733	1.895086	1.907508
C	-3.176028	2.883094	2.700171
C	-4.592737	3.142790	3.061406
H	-1.134018	-1.518187	1.630776
H	-0.732828	-3.864854	1.634832
H	0.917886	-3.697076	1.109706
H	-0.508352	-4.445180	-0.729774
H	0.209036	-2.903380	-1.105446
H	-1.936521	-1.748561	-0.517293
H	-2.633080	-3.276385	-0.050021
H	-2.507051	-4.119132	-2.345764
H	-3.390672	-2.613505	-2.273605
H	-0.060873	-2.474064	3.635024
H	1.535678	-2.108887	2.985945
H	0.438932	-0.798014	3.409962
H	-0.538150	-3.005266	-3.285334
H	-1.956746	-2.642336	-4.225012
H	2.359197	-2.117200	0.463129
H	2.638354	1.657664	-1.527262
H	-0.601126	-0.759331	-2.220943
H	-0.672807	-0.579935	-3.963744
H	-2.134494	-0.399341	-3.001044
H	-3.460065	1.198466	1.458633
H	-2.433283	3.557878	3.114570
H	-4.721269	3.126052	4.145750
H	-4.891882	4.139690	2.730895
H	-5.274279	2.416441	2.621728

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	1.367893
O1	C17	1.355375
O2	N7	1.205925
O3	N7	1.203041
O4	N8	1.205711
O5	N8	1.204836
O6	C23	1.194795
N7	C19	1.461681
N8	C20	1.461734
C9	C13	1.511643
C9	C10	1.534234
C9	C15	1.529684
C9	H27	1.090269
C10	H29	1.095167
C10	C11	1.526256
C10	H28	1.094397
C11	H31	1.093840
C11	H30	1.094348
C11	C12	1.524042
C12	C14	1.527055
C12	H32	1.093593
C12	H33	1.095099
C13	C17	1.394827
C13	C18	1.387924
C14	C16	1.528355
C14	H34	1.094437
C14	H35	1.094269
C15	H37	1.091371
C15	H36	1.090846
C15	H38	1.090210
C16	H39	1.093521
C16	C22	1.523067
C16	H40	1.092912
C17	C19	1.398004
C18	H41	1.081166
C18	C20	1.381401
C19	C21	1.379174
C20	C21	1.380411
C21	H42	1.080098
C22	H44	1.090069
C22	H43	1.090959
C22	H45	1.091391
C23	C24	1.464268
C24	H46	1.083070
C24	C25	1.332399
C25	C26	1.484923
C25	H47	1.085693
C26	H50	1.088760
C26	H49	1.092032
C26	H48	1.092063

Total SCF energy

	Value	Units
Total Energy	-1261.15659905	Eh
Nuclear Repulsion	2515.69672749	Eh
Electronic Energy	-3776.85332654	Eh
One Electron Energy	-6718.54084171	Eh
Two Electron Energy	2941.68751517	Eh
Potential Energy	-2517.19389028	Eh
Kinetic Energy	1256.03729123	Eh
Virial Ratio	2.00407576
Dispersion correction	-0.027880246	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-30.31937	28.04739	-2.27198
y	-25.50843	24.45166	-1.05677
z	3.53531	-2.21607	1.31924
μ [Debye]			7.19786

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1261.15659905	Eh
Final Single Point Energy	-1261.1844793
Nuclear Repulsion	2515.69672749	Eh
Dispersion correction	-0.027880246	Eh

Report data

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