meptyl-dinocap_CONF208_gas

Title:	meptyl-dinocap_CONF208_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/422147
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_CONF208_gas
O	-0.881337	1.104859	0.918425
O	-0.397096	3.120119	-0.788283
O	1.672129	3.670042	-0.833989
O	4.281758	-1.890202	-0.782969
O	4.671011	0.009798	-1.690662
O	0.076612	2.647996	2.237567
N	0.778246	2.883811	-0.659778
N	3.996243	-0.747408	-1.040517
C	-0.150679	-1.560395	1.549878
C	-0.595252	-2.774358	0.726688
C	-1.426584	-2.421597	-0.499282
C	-1.883531	-3.649142	-1.276615
C	0.703678	-0.624361	0.723881
C	-2.712004	-3.304439	-2.507093
C	0.587582	-1.983138	2.820273
C	-3.149327	-4.528386	-3.301554
C	0.319438	0.687954	0.448662
C	1.912559	-1.078203	0.214559
C	1.157346	1.516507	-0.305475
C	2.726165	-0.241272	-0.523549
C	2.369920	1.066445	-0.784435
C	-3.973257	-4.173288	-4.530513
C	-0.917856	2.149127	1.802076
C	-2.305811	2.500327	2.109222
C	-2.577035	3.491994	2.956584
C	-3.943046	3.944353	3.322824
H	-1.053389	-1.029664	1.855833
H	-1.175858	-3.431168	1.382020
H	0.279583	-3.360552	0.423496
H	-0.851004	-1.771557	-1.165869
H	-2.299095	-1.836296	-0.189970
H	-2.464362	-4.304433	-0.618560
H	-1.006826	-4.231021	-1.581130
H	-3.596101	-2.733725	-2.202666
H	-2.135830	-2.637802	-3.157816
H	-0.058218	-2.601736	3.444262
H	1.481575	-2.568292	2.597880
H	0.894549	-1.119230	3.409534
H	-2.265148	-5.096997	-3.605134
H	-3.726381	-5.194712	-2.653225
H	2.227040	-2.095004	0.404981
H	3.014158	1.720926	-1.352822
H	-3.409983	-3.535913	-5.213967
H	-4.273079	-5.063450	-5.083621
H	-4.881903	-3.634939	-4.256226
H	-3.093322	1.944475	1.615664
H	-1.746924	4.021408	3.413753
H	-4.080301	4.992856	3.051178
H	-4.720382	3.359240	2.834780
H	-4.090589	3.884160	4.402798

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	1.368455
O1	C17	1.355119
O2	N7	1.205730
O3	N7	1.203136
O4	N8	1.205748
O5	N8	1.204725
O6	C23	1.194776
N7	C19	1.462453
N8	C20	1.461687
C9	C13	1.512731
C9	C10	1.532643
C9	C15	1.528936
C9	H27	1.090949
C10	H29	1.095849
C10	H28	1.094515
C10	C11	1.522680
C11	H31	1.095229
C11	C12	1.523126
C11	H30	1.094615
C12	H33	1.095411
C12	C14	1.522913
C12	H32	1.095357
C13	C17	1.394832
C13	C18	1.388083
C14	H34	1.095453
C14	C16	1.523308
C14	H35	1.095364
C15	H38	1.089860
C15	H37	1.091369
C15	H36	1.090451
C16	H40	1.094218
C16	H39	1.094190
C16	C22	1.521609
C17	C19	1.399040
C18	H41	1.081223
C18	C20	1.381018
C19	C21	1.379237
C20	C21	1.380252
C21	H42	1.080024
C22	H43	1.091162
C22	H45	1.091188
C22	H44	1.090050
C23	C24	1.464274
C24	H46	1.082933
C24	C25	1.332287
C25	C26	1.484839
C25	H47	1.085526
C26	H49	1.088483
C26	H48	1.091782
C26	H50	1.091667

Total SCF energy

	Value	Units
Total Energy	-1261.16032750	Eh
Nuclear Repulsion	2391.55896012	Eh
Electronic Energy	-3652.71928762	Eh
One Electron Energy	-6470.27505180	Eh
Two Electron Energy	2817.55576418	Eh
Potential Energy	-2517.20478257	Eh
Kinetic Energy	1256.04445506	Eh
Virial Ratio	2.00407300
Dispersion correction	-0.023141557	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-40.69081	38.30881	-2.38200
y	-33.93793	33.08264	-0.85529
z	-1.77365	3.05719	1.28354
μ [Debye]			7.21303

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1261.1603275	Eh
Final Single Point Energy	-1261.18346906
Nuclear Repulsion	2391.55896012	Eh
Dispersion correction	-0.023141557	Eh

Report data

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