meptyl-dinocap_CONF859_gas

Title:	meptyl-dinocap_CONF859_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/422015
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_CONF859_gas
O	-0.968006	0.678988	0.851399
O	1.190299	3.549159	-0.944632
O	-0.760262	2.663830	-0.961525
O	4.741785	0.361580	-1.619990
O	4.617650	-1.552958	-0.668875
O	-0.343277	2.453100	2.078304
N	0.430596	2.632359	-0.773824
N	4.172394	-0.471314	-0.961510
C	0.130202	-1.815451	1.587573
C	-0.460253	-2.911986	0.689561
C	-1.519481	-2.426462	-0.290268
C	-2.082344	-3.552719	-1.148239
C	0.868656	-0.787155	0.758524
C	-3.261823	-3.132904	-2.022202
C	1.022143	-2.418143	2.672018
C	-2.985371	-1.979117	-2.984144
C	0.295205	0.441654	0.425236
C	2.137902	-1.072327	0.275104
C	1.011087	1.359429	-0.349338
C	2.831048	-0.145926	-0.480403
C	2.288408	1.083871	-0.791624
C	-1.842749	-2.244561	-3.954576
C	-1.217824	1.758853	1.654123
C	-2.657266	1.876053	1.895871
C	-3.137071	2.860211	2.654683
C	-4.577000	3.082443	2.941449
H	-0.700603	-1.319999	2.093448
H	-0.895147	-3.680454	1.336704
H	0.351990	-3.404862	0.142842
H	-1.097145	-1.652534	-0.937119
H	-2.333682	-1.947349	0.263669
H	-2.407708	-4.372290	-0.499750
H	-1.283032	-3.969629	-1.768709
H	-3.598362	-4.001308	-2.596845
H	-4.101102	-2.859106	-1.375023
H	1.820662	-3.036250	2.259125
H	1.480503	-1.646850	3.290687
H	0.429983	-3.060146	3.324289
H	-3.897915	-1.778608	-3.551318
H	-2.783246	-1.062292	-2.423414
H	2.598893	-2.023081	0.501739
H	2.837436	1.809242	-1.373820
H	-2.010149	-3.161051	-4.523464
H	-1.736022	-1.428702	-4.669410
H	-0.885559	-2.349060	-3.441327
H	-3.311819	1.153870	1.423602
H	-2.435797	3.562816	3.093922
H	-5.214687	2.334543	2.473641
H	-4.760572	3.069866	4.017487
H	-4.886249	4.067864	2.587521

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	1.368533
O1	C17	1.354121
O2	N7	1.202849
O3	N7	1.205971
O4	N8	1.204788
O5	N8	1.205754
O6	C23	1.194463
N7	C19	1.462022
N8	C20	1.461694
C9	C13	1.513284
C9	C15	1.528011
C9	H27	1.091613
C9	C10	1.535400
C10	H28	1.094747
C10	H29	1.096160
C10	C11	1.522420
C11	H30	1.093503
C11	H31	1.095134
C11	C12	1.523609
C12	H33	1.094393
C12	H32	1.094576
C12	C14	1.526836
C13	C17	1.396388
C13	C18	1.387805
C14	C16	1.527410
C14	H34	1.094348
C14	H35	1.094621
C15	H37	1.089834
C15	H36	1.090949
C15	H38	1.090082
C16	C22	1.522427
C16	H39	1.092990
C16	H40	1.093545
C17	C19	1.398128
C18	H41	1.080652
C18	C20	1.381832
C19	C21	1.379528
C20	C21	1.379753
C21	H42	1.080068
C22	H43	1.091609
C22	H44	1.089956
C22	H45	1.091127
C23	C24	1.464299
C24	H46	1.083063
C24	C25	1.332132
C25	C26	1.484930
C25	H47	1.085527
C26	H48	1.088505
C26	H50	1.091767
C26	H49	1.091657

Total SCF energy

	Value	Units
Total Energy	-1261.15744033	Eh
Nuclear Repulsion	2455.72208676	Eh
Electronic Energy	-3716.87952709	Eh
One Electron Energy	-6598.58508010	Eh
Two Electron Energy	2881.70555302	Eh
Potential Energy	-2517.19504125	Eh
Kinetic Energy	1256.03760092	Eh
Virial Ratio	2.00407618
Dispersion correction	-0.024789138	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-36.45258	34.13067	-2.32191
y	-29.29980	28.19502	-1.10479
z	-0.20501	1.45295	1.24794
μ [Debye]			7.26491

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1261.15744033	Eh
Final Single Point Energy	-1261.18222946
Nuclear Repulsion	2455.72208676	Eh
Dispersion correction	-0.024789138	Eh

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