meptyl-dinocap_CONF1318_gas

Title:	meptyl-dinocap_CONF1318_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/422202
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_CONF1318_gas
O	-0.771954	1.372370	1.090574
O	-0.015491	3.501740	-0.339521
O	2.110613	3.746008	-0.414464
O	3.875623	-2.093226	-1.120669
O	4.527895	-0.169506	-1.798639
O	0.400092	2.530291	2.612146
N	1.114311	3.082140	-0.296381
N	3.758543	-0.897731	-1.225066
C	-0.425667	-1.421816	1.383116
C	-1.111176	-2.391196	0.413100
C	-1.911334	-1.699141	-0.683837
C	-2.673394	-2.661118	-1.590784
C	0.548469	-0.524839	0.652267
C	-1.773238	-3.580064	-2.411760
C	0.268000	-2.167911	2.522693
C	-2.514777	-4.386025	-3.474260
C	0.354227	0.852490	0.546649
C	1.669265	-1.080514	0.051173
C	1.294062	1.640761	-0.125590
C	2.585507	-0.282886	-0.606153
C	2.421739	1.084768	-0.693244
C	-3.530221	-5.368927	-2.907009
C	-0.655403	2.268988	2.117836
C	-1.947559	2.818369	2.528278
C	-3.098144	2.616712	1.887081
C	-4.397279	3.212607	2.294873
H	-1.204787	-0.800502	1.827147
H	-1.778470	-3.036768	0.993636
H	-0.360922	-3.057556	-0.024663
H	-1.246568	-1.082618	-1.297587
H	-2.621231	-1.007016	-0.219739
H	-3.296870	-2.076268	-2.274631
H	-3.366078	-3.253868	-0.985153
H	-1.002376	-2.974349	-2.899542
H	-1.240228	-4.272008	-1.751979
H	0.753669	-1.478923	3.213436
H	-0.459927	-2.750753	3.087908
H	1.025961	-2.863337	2.158124
H	-3.015011	-3.699944	-4.164663
H	-1.783298	-4.933878	-4.073569
H	1.833850	-2.147659	0.104904
H	3.147456	1.705647	-1.197523
H	-4.344775	-4.863152	-2.387705
H	-3.977579	-5.972905	-3.696542
H	-3.061812	-6.053102	-2.196908
H	-1.900239	3.454630	3.403440
H	-3.115086	1.991594	1.001012
H	-5.136208	2.431505	2.484080
H	-4.309498	3.826951	3.189041
H	-4.800314	3.831505	1.490990

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	1.354405
O1	C23	1.368494
O2	N7	1.205976
O3	N7	1.203030
O4	N8	1.205742
O5	N8	1.204658
O6	C23	1.194442
N7	C19	1.462550
N8	C20	1.461883
C9	C10	1.533151
C9	C13	1.512498
C9	C15	1.528551
C9	H27	1.090973
C10	H29	1.094785
C10	H28	1.095019
C10	C11	1.523963
C11	H30	1.094853
C11	H31	1.094704
C11	C12	1.526004
C12	H32	1.094723
C12	H33	1.094510
C12	C14	1.526022
C13	C18	1.387902
C13	C17	1.394962
C14	C16	1.525896
C14	H35	1.094622
C14	H34	1.095011
C15	H36	1.089819
C15	H38	1.091344
C15	H37	1.090436
C16	H40	1.092875
C16	C22	1.522825
C16	H39	1.094348
C17	C19	1.398773
C18	C20	1.381227
C18	H41	1.081098
C19	C21	1.379498
C20	C21	1.380175
C21	H42	1.080025
C22	H43	1.090405
C22	H44	1.090083
C22	H45	1.091671
C23	C24	1.462857
C24	C25	1.332533
C24	H46	1.083040
C25	C26	1.486317
C25	H47	1.084517
C26	H49	1.088421
C26	H48	1.091758
C26	H50	1.091650

Total SCF energy

	Value	Units
Total Energy	-1261.15636038	Eh
Nuclear Repulsion	2426.18716249	Eh
Electronic Energy	-3687.34352287	Eh
One Electron Energy	-6539.31782390	Eh
Two Electron Energy	2851.97430103	Eh
Potential Energy	-2517.19649060	Eh
Kinetic Energy	1256.04013022	Eh
Virial Ratio	2.00407330
Dispersion correction	-0.024615726	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-42.64078	39.92434	-2.71644
y	-36.55018	35.56227	-0.98791
z	-3.82620	4.52305	0.69684
μ [Debye]			7.55757

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1261.15636038	Eh
Final Single Point Energy	-1261.18097611
Nuclear Repulsion	2426.18716249	Eh
Dispersion correction	-0.024615726	Eh

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