meptyl-dinocap_CONF7_gas

Title:	meptyl-dinocap_CONF7_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/422047
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_CONF7_gas
O	-0.608974	0.726656	0.890258
O	1.556972	3.506657	-1.030397
O	0.232134	3.268246	0.635814
O	5.052367	-1.501969	-0.337506
O	5.330734	0.520985	-0.982576
O	-1.162715	1.240250	-1.222658
N	1.050690	2.861286	-0.150696
N	4.668742	-0.373911	-0.521978
C	0.333788	-1.916856	1.323890
C	0.040097	-2.996560	0.271644
C	-0.875965	-2.556094	-0.866967
C	-2.322519	-2.339310	-0.435431
C	1.175695	-0.801508	0.741442
C	-3.228139	-1.866903	-1.565052
C	1.009305	-2.523244	2.554867
C	-4.663649	-1.627145	-1.114151
C	0.679343	0.487128	0.541611
C	2.495319	-1.057315	0.392093
C	1.506389	1.480824	0.007360
C	3.287465	-0.067123	-0.154376
C	2.807517	1.210623	-0.360364
C	-5.553263	-1.089255	-2.225079
C	-1.486886	1.130429	-0.077065
C	-2.832298	1.366940	0.445693
C	-3.174446	1.308753	1.732266
C	-4.548737	1.556414	2.240585
H	-0.615292	-1.496883	1.657697
H	-0.411976	-3.853761	0.781259
H	0.987430	-3.362134	-0.137369
H	-0.853477	-3.322352	-1.646895
H	-0.486232	-1.648164	-1.338795
H	-2.372280	-1.609909	0.379212
H	-2.715242	-3.273280	-0.017996
H	-2.822728	-0.945524	-1.995204
H	-3.219212	-2.603731	-2.375384
H	0.343155	-3.245733	3.026950
H	1.929610	-3.052838	2.303312
H	1.254634	-1.761922	3.295231
H	-5.083784	-2.559172	-0.723973
H	-4.662735	-0.924327	-0.274630
H	2.906871	-2.046043	0.539043
H	3.429532	1.981837	-0.790358
H	-5.176535	-0.138736	-2.607010
H	-5.599776	-1.781370	-3.067279
H	-6.574157	-0.924834	-1.879366
H	-3.562703	1.615435	-0.314800
H	-2.422116	1.073496	2.477111
H	-4.550988	2.389605	2.945857
H	-5.251787	1.781729	1.440739
H	-4.916800	0.686374	2.787917

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	1.355983
O1	C23	1.367288
O2	N7	1.202788
O3	N7	1.205922
O4	N8	1.205700
O5	N8	1.204667
O6	C23	1.195630
N7	C19	1.462299
N8	C20	1.461908
C9	H27	1.090210
C9	C13	1.513953
C9	C15	1.529488
C9	C10	1.535981
C10	H28	1.094930
C10	H29	1.094704
C10	C11	1.526308
C11	C12	1.525037
C11	H30	1.093593
C11	H31	1.094920
C12	H32	1.094598
C12	H33	1.095803
C12	C14	1.522944
C13	C17	1.395307
C13	C18	1.388845
C14	C16	1.523642
C14	H35	1.095278
C14	H34	1.094682
C15	H38	1.089925
C15	H37	1.091197
C15	H36	1.090233
C16	H39	1.094270
C16	C22	1.521479
C16	H40	1.094874
C17	C19	1.398878
C18	H41	1.080996
C18	C20	1.380798
C19	C21	1.378827
C20	C21	1.380368
C21	H42	1.080078
C22	H45	1.090310
C22	H44	1.091095
C22	H43	1.091458
C23	C24	1.462651
C24	H46	1.083324
C24	C25	1.332562
C25	C26	1.486069
C25	H47	1.084500
C26	H49	1.088485
C26	H48	1.091614
C26	H50	1.091793

Total SCF energy

	Value	Units
Total Energy	-1261.15777583	Eh
Nuclear Repulsion	2500.07460630	Eh
Electronic Energy	-3761.23238214	Eh
One Electron Energy	-6687.07292099	Eh
Two Electron Energy	2925.84053885	Eh
Potential Energy	-2517.18825515	Eh
Kinetic Energy	1256.03047932	Eh
Virial Ratio	2.00408214
Dispersion correction	-0.028260398	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-47.84252	45.70720	-2.13532
y	-27.47412	26.16268	-1.31143
z	3.91930	-2.27200	1.64730
μ [Debye]			7.62244

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1261.15777583	Eh
Final Single Point Energy	-1261.18603623
Nuclear Repulsion	2500.0746063	Eh
Dispersion correction	-0.028260398	Eh

Report data

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