meptyl-dinocap_CONF1379_gas

Title:	meptyl-dinocap_CONF1379_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/422194
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_CONF1379_gas
O	-0.926343	0.847280	0.408086
O	-0.046222	3.305674	-0.069808
O	1.263318	3.239572	-1.763878
O	4.759862	-1.582895	-0.210359
O	5.090794	0.348032	-1.075403
O	-0.559990	1.444363	2.541959
N	0.772587	2.766835	-0.769854
N	4.398865	-0.481878	-0.542754
C	-0.036356	-1.769064	1.265237
C	-0.058211	-3.091087	0.486024
C	-0.459072	-2.983152	-0.981595
C	-1.839101	-2.379375	-1.215591
C	0.846962	-0.737634	0.601955
C	-2.258448	-2.433887	-2.680423
C	0.407521	-1.992496	2.712022
C	-3.551473	-1.684611	-2.988478
C	0.383238	0.527179	0.243618
C	2.176205	-1.041902	0.339156
C	1.238722	1.438017	-0.377876
C	3.005445	-0.124253	-0.277308
C	2.550605	1.120615	-0.662769
C	-4.774075	-2.229703	-2.262047
C	-1.309417	1.367618	1.615780
C	-2.724013	1.747653	1.567738
C	-3.331468	2.232547	2.649294
C	-4.756019	2.648823	2.705031
H	-1.058975	-1.390716	1.291280
H	-0.753880	-3.760895	1.001201
H	0.920701	-3.576455	0.559283
H	-0.430462	-3.986862	-1.416064
H	0.288307	-2.403446	-1.532818
H	-1.856407	-1.336826	-0.884050
H	-2.571337	-2.907363	-0.595819
H	-1.455050	-2.015182	-3.294666
H	-2.359027	-3.479687	-2.990599
H	-0.266822	-2.689804	3.210409
H	1.411704	-2.417199	2.761496
H	0.407457	-1.060404	3.274407
H	-3.421058	-0.626404	-2.741400
H	-3.730452	-1.719657	-4.066129
H	2.568479	-2.011142	0.614597
H	3.197038	1.826762	-1.162895
H	-5.680296	-1.707138	-2.569155
H	-4.919571	-3.290464	-2.474861
H	-4.689776	-2.120894	-1.180245
H	-3.251125	1.626473	0.629406
H	-2.753671	2.339414	3.562123
H	-5.290152	2.086072	3.473127
H	-4.834295	3.701398	2.983871
H	-5.268392	2.506860	1.755193

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	1.369680
O1	C17	1.358130
O2	N7	1.204517
O3	N7	1.205148
O4	N8	1.205423
O5	N8	1.204671
O6	C23	1.193875
N7	C19	1.461741
N8	C20	1.462866
C9	C15	1.529750
C9	C10	1.534730
C9	C13	1.511305
C9	H27	1.090676
C10	C11	1.525203
C10	H29	1.095088
C10	H28	1.094534
C11	H31	1.094752
C11	H30	1.094082
C11	C12	1.524395
C12	H33	1.095015
C12	C14	1.524650
C12	H32	1.094133
C13	C18	1.388715
C13	C17	1.393986
C14	H35	1.095456
C14	H34	1.094558
C14	C16	1.525853
C15	H38	1.088610
C15	H37	1.091423
C15	H36	1.090581
C16	H40	1.092975
C16	C22	1.523018
C16	H39	1.094467
C17	C19	1.395612
C18	C20	1.381936
C18	H41	1.081283
C19	C21	1.379473
C20	C21	1.380274
C21	H42	1.080114
C22	H44	1.091638
C22	H45	1.090523
C22	H43	1.090241
C23	C24	1.465543
C24	H46	1.083051
C24	C25	1.331874
C25	C26	1.485173
C25	H47	1.085600
C26	H50	1.088518
C26	H49	1.091693
C26	H48	1.091768

Total SCF energy

	Value	Units
Total Energy	-1261.15849044	Eh
Nuclear Repulsion	2462.09093760	Eh
Electronic Energy	-3723.24942804	Eh
One Electron Energy	-6611.23458643	Eh
Two Electron Energy	2887.98515839	Eh
Potential Energy	-2517.19728243	Eh
Kinetic Energy	1256.03879198	Eh
Virial Ratio	2.00407607
Dispersion correction	-0.025560266	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-43.13934	40.76854	-2.37080
y	-27.29342	26.34276	-0.95065
z	-0.56093	1.29683	0.73590
μ [Debye]			6.75659

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1261.15849044	Eh
Final Single Point Energy	-1261.18405071
Nuclear Repulsion	2462.0909376	Eh
Dispersion correction	-0.025560266	Eh

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