meptyl-dinocap_CONF199_gas

Title:	meptyl-dinocap_CONF199_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/422153
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_CONF199_gas
O	-0.936523	0.651073	0.250273
O	1.627390	3.642295	-0.551503
O	-0.286429	2.865883	-1.118298
O	4.844078	-1.574137	-0.127157
O	5.207979	0.438305	-0.762246
O	-0.593086	2.143310	1.891340
N	0.832689	2.748949	-0.685071
N	4.489412	-0.449712	-0.379584
C	-0.056454	-1.949506	0.919911
C	0.076972	-3.261206	0.138441
C	-0.133546	-3.142707	-1.369529
C	-1.453751	-2.502459	-1.792259
C	0.856025	-0.866398	0.390530
C	-2.690453	-3.244262	-1.297455
C	0.212205	-2.167222	2.410364
C	-4.006519	-2.648534	-1.789961
C	0.390738	0.417708	0.106176
C	2.206965	-1.131385	0.214636
C	1.281831	1.403506	-0.329523
C	3.070701	-0.140721	-0.210220
C	2.627618	1.138836	-0.477373
C	-4.296625	-1.258531	-1.238020
C	-1.354998	1.581269	1.162474
C	-2.810171	1.728343	1.095146
C	-3.439416	2.588239	1.894817
C	-4.905471	2.824396	1.894418
H	-1.088803	-1.611651	0.820830
H	-0.644343	-3.966744	0.560167
H	1.056472	-3.712461	0.327552
H	-0.066072	-4.145248	-1.802172
H	0.690717	-2.575347	-1.811102
H	-1.482101	-2.460483	-2.885447
H	-1.482309	-1.460953	-1.461517
H	-2.627418	-4.289081	-1.618224
H	-2.705535	-3.268689	-0.202167
H	1.230085	-2.520167	2.585471
H	0.078818	-1.247322	2.979942
H	-0.470962	-2.914694	2.815649
H	-4.003889	-2.615037	-2.883506
H	-4.823937	-3.318580	-1.511914
H	2.590476	-2.120480	0.422863
H	3.308531	1.912629	-0.800170
H	-5.272192	-0.899142	-1.566204
H	-4.299519	-1.265717	-0.145498
H	-3.556458	-0.526230	-1.562667
H	-3.348955	1.130893	0.369825
H	-2.849211	3.169586	2.596410
H	-5.324207	2.639991	2.885743
H	-5.121225	3.868269	1.657670
H	-5.427150	2.194421	1.175963

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	1.368392
O1	C17	1.355303
O2	N7	1.203103
O3	N7	1.205730
O4	N8	1.205752
O5	N8	1.204717
O6	C23	1.194841
N7	C19	1.462313
N8	C20	1.461814
C9	C15	1.530042
C9	C10	1.532663
C9	C13	1.511947
C9	H27	1.090737
C10	C11	1.527198
C10	H29	1.094904
C10	H28	1.093587
C11	H31	1.093752
C11	H30	1.093993
C11	C12	1.526944
C12	H33	1.093133
C12	H32	1.094361
C12	C14	1.524642
C13	C18	1.387875
C13	C17	1.395090
C14	H35	1.095664
C14	H34	1.094766
C14	C16	1.526265
C15	H37	1.090150
C15	H36	1.091473
C15	H38	1.090728
C16	C22	1.523453
C16	H39	1.094061
C16	H40	1.092906
C17	C19	1.398456
C18	C20	1.381288
C18	H41	1.081087
C19	C21	1.379512
C20	C21	1.380203
C21	H42	1.080091
C22	H45	1.090646
C22	H43	1.090228
C22	H44	1.092549
C23	C24	1.464135
C24	H46	1.083201
C24	C25	1.332233
C25	C26	1.484954
C25	H47	1.085605
C26	H50	1.088667
C26	H49	1.091911
C26	H48	1.091820

Total SCF energy

	Value	Units
Total Energy	-1261.15705183	Eh
Nuclear Repulsion	2487.14913706	Eh
Electronic Energy	-3748.30618889	Eh
One Electron Energy	-6661.30096515	Eh
Two Electron Energy	2912.99477626	Eh
Potential Energy	-2517.19403705	Eh
Kinetic Energy	1256.03698522	Eh
Virial Ratio	2.00407637
Dispersion correction	-0.027059878	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-43.45523	40.91631	-2.53892
y	-28.32043	27.06243	-1.25800
z	0.87370	-0.37940	0.49430
μ [Debye]			7.31094

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1261.15705183	Eh
Final Single Point Energy	-1261.18411171
Nuclear Repulsion	2487.14913706	Eh
Dispersion correction	-0.027059878	Eh

Report data

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