meptyl-dinocap_CONF113_gas

Title:	meptyl-dinocap_CONF113_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/422229
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_CONF113_gas
O	-0.515198	0.867321	1.675921
O	0.939908	3.333883	-1.142853
O	0.272810	3.315464	0.892140
O	4.258355	-1.836982	-1.228167
O	4.373383	0.108976	-2.114351
O	-1.803639	1.258980	-0.121128
N	0.747724	2.793130	-0.085466
N	3.877054	-0.702648	-1.375242
C	0.360963	-1.816423	1.937943
C	-0.052577	-3.113119	1.227979
C	-1.256807	-3.006539	0.294889
C	-1.034944	-2.264825	-1.018859
C	1.005214	-0.806143	1.014492
C	-2.260301	-2.308486	-1.922409
C	1.308199	-2.108816	3.105111
C	-2.093352	-1.486831	-3.193849
C	0.542271	0.505811	0.907632
C	2.118245	-1.173729	0.270963
C	1.170519	1.398172	0.032930
C	2.718351	-0.278034	-0.591398
C	2.248356	1.011478	-0.736071
C	-3.312621	-1.550472	-4.101702
C	-1.663820	1.289500	1.066272
C	-2.632101	1.738534	2.068248
C	-3.827733	2.191128	1.692779
C	-4.874316	2.690542	2.619999
H	-0.546529	-1.379525	2.358409
H	-0.295100	-3.837049	2.011269
H	0.798393	-3.544237	0.690078
H	-2.087762	-2.541644	0.837388
H	-1.589878	-4.023124	0.063798
H	-0.176233	-2.698496	-1.543536
H	-0.780806	-1.219524	-0.836999
H	-2.490441	-3.347861	-2.181877
H	-3.129042	-1.935709	-1.368886
H	1.590606	-1.195260	3.628113
H	0.829896	-2.772761	3.825875
H	2.225078	-2.595765	2.768547
H	-1.890959	-0.447452	-2.920727
H	-1.211443	-1.835222	-3.739874
H	2.508781	-2.178614	0.350595
H	2.713177	1.705064	-1.421152
H	-4.204623	-1.183118	-3.591488
H	-3.176372	-0.946471	-4.998816
H	-3.516648	-2.573722	-4.421607
H	-2.338290	1.708621	3.110056
H	-4.063429	2.208507	0.633309
H	-4.569686	2.630505	3.663189
H	-5.116824	3.730267	2.391931
H	-5.799236	2.124192	2.495905

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	1.356170
O1	C23	1.367201
O2	N7	1.203086
O3	N7	1.205856
O4	N8	1.205709
O5	N8	1.204723
O6	C23	1.195993
N7	C19	1.462423
N8	C20	1.461951
C9	H27	1.091427
C9	C13	1.512775
C9	C15	1.531349
C9	C10	1.535085
C10	H29	1.095148
C10	H28	1.093817
C10	C11	1.527150
C11	C12	1.524892
C11	H30	1.095864
C11	H31	1.094433
C12	H33	1.091015
C12	C14	1.523092
C12	H32	1.095783
C13	C17	1.395335
C13	C18	1.388090
C14	H35	1.095473
C14	C16	1.523006
C14	H34	1.095714
C15	H36	1.089894
C15	H38	1.091358
C15	H37	1.090457
C16	H40	1.094204
C16	C22	1.521468
C16	H39	1.093557
C17	C19	1.398609
C18	H41	1.081043
C18	C20	1.380602
C19	C21	1.379358
C20	C21	1.380097
C21	H42	1.080026
C22	H43	1.091300
C22	H45	1.091333
C22	H44	1.090043
C23	C24	1.463952
C24	H46	1.082859
C24	C25	1.332424
C25	H47	1.085510
C25	C26	1.484752
C26	H48	1.088416
C26	H49	1.091720
C26	H50	1.091617

Total SCF energy

	Value	Units
Total Energy	-1261.15723117	Eh
Nuclear Repulsion	2492.85609332	Eh
Electronic Energy	-3754.01332450	Eh
One Electron Energy	-6673.04977734	Eh
Two Electron Energy	2919.03645285	Eh
Potential Energy	-2517.19709803	Eh
Kinetic Energy	1256.03986686	Eh
Virial Ratio	2.00407421
Dispersion correction	-0.026146857	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-34.55656	32.75776	-1.79880
y	-24.82073	24.02960	-0.79112
z	1.34997	0.59440	1.94437
μ [Debye]			7.02665

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1261.15723117	Eh
Final Single Point Energy	-1261.18337803
Nuclear Repulsion	2492.85609332	Eh
Dispersion correction	-0.026146857	Eh

Report data

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