meptyl-dinocap_CONF782_gas

Title:	meptyl-dinocap_CONF782_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/422036
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_CONF782_gas
O	-0.721648	1.768723	-0.455954
O	0.966825	3.686960	0.399007
O	2.303529	2.944367	1.899165
O	3.840944	-2.430873	-0.661672
O	4.823516	-0.913617	0.486683
O	-1.043443	1.821449	1.766737
N	1.595673	2.809373	0.936004
N	3.877587	-1.357973	-0.112760
C	-0.778629	-0.803642	-1.700574
C	-2.063459	-0.952583	-0.874967
C	-1.893534	-1.614486	0.489984
C	-1.289276	-3.016355	0.470190
C	0.405196	-0.239810	-0.941484
C	-2.065169	-4.028166	-0.363883
C	-1.034959	-0.040704	-3.001868
C	-1.507042	-5.441693	-0.255096
C	0.401173	1.020446	-0.338155
C	1.566691	-0.994983	-0.863593
C	1.535273	1.475809	0.339271
C	2.675720	-0.529615	-0.180777
C	2.673658	0.701150	0.439961
C	-2.282396	-6.450651	-1.089253
C	-1.385887	2.162411	0.673580
C	-2.537543	2.991925	0.314204
C	-3.371226	3.431830	1.255968
C	-4.563329	4.279924	1.002684
H	-0.476409	-1.815292	-1.990808
H	-2.761813	-1.535662	-1.482595
H	-2.547655	0.017310	-0.746850
H	-2.878033	-1.662632	0.964800
H	-1.287887	-0.976777	1.139539
H	-1.232021	-3.376297	1.501729
H	-0.251191	-2.978999	0.123511
H	-3.115680	-4.027151	-0.051899
H	-2.067137	-3.729575	-1.417992
H	-0.137094	0.007071	-3.618218
H	-1.807243	-0.546741	-3.582644
H	-1.372872	0.978261	-2.820571
H	-0.456699	-5.441183	-0.561998
H	-1.511888	-5.751834	0.794001
H	1.598004	-1.966180	-1.337652
H	3.536653	1.059589	0.981592
H	-2.263652	-6.187816	-2.148300
H	-1.867658	-7.454056	-0.992950
H	-3.328682	-6.496472	-0.782607
H	-2.682606	3.236812	-0.730721
H	-3.173609	3.160164	2.288218
H	-4.484399	5.219959	1.552203
H	-4.694557	4.509161	-0.053258
H	-5.467629	3.786660	1.364597

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	1.354445
O1	C23	1.368229
O2	N7	1.205809
O3	N7	1.202898
O4	N8	1.205720
O5	N8	1.204809
O6	C23	1.195205
N7	C19	1.462235
N8	C20	1.461262
C9	C13	1.515112
C9	H27	1.094992
C9	C15	1.530080
C9	C10	1.534470
C10	H29	1.091582
C10	H28	1.094025
C10	C11	1.526460
C11	C12	1.526681
C11	H30	1.094078
C11	H31	1.093345
C12	H33	1.095081
C12	H32	1.094033
C12	C14	1.523630
C13	C17	1.397236
C13	C18	1.387596
C14	H34	1.095860
C14	C16	1.523614
C14	H35	1.095585
C15	H36	1.090106
C15	H38	1.088735
C15	H37	1.090778
C16	H40	1.093991
C16	C22	1.521508
C16	H39	1.094262
C17	C19	1.397299
C18	C20	1.383022
C18	H41	1.081173
C19	C21	1.380636
C20	C21	1.378442
C21	H42	1.080094
C22	H43	1.091336
C22	H45	1.091259
C22	H44	1.090002
C23	C24	1.464089
C24	H46	1.082996
C24	C25	1.332465
C25	H47	1.085539
C25	C26	1.484765
C26	H48	1.091727
C26	H50	1.091810
C26	H49	1.088478

Total SCF energy

	Value	Units
Total Energy	-1261.15626591	Eh
Nuclear Repulsion	2458.80993616	Eh
Electronic Energy	-3719.96620207	Eh
One Electron Energy	-6604.73516093	Eh
Two Electron Energy	2884.76895886	Eh
Potential Energy	-2517.19036479	Eh
Kinetic Energy	1256.03409888	Eh
Virial Ratio	2.00407805
Dispersion correction	-0.026285496	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-42.27804	39.64179	-2.63625
y	-29.97529	30.01625	0.04096
z	-10.78824	9.77980	-1.00844
μ [Debye]			7.17511

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1261.15626591	Eh
Final Single Point Energy	-1261.1825514
Nuclear Repulsion	2458.80993616	Eh
Dispersion correction	-0.026285496	Eh

Report data

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