meptyl-dinocap_CONF869_gas

Title:	meptyl-dinocap_CONF869_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/422013
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_CONF869_gas
O	-0.335271	1.411897	1.352579
O	1.240261	3.562492	1.694879
O	2.512369	3.912263	0.007934
O	5.167734	0.106130	-1.261671
O	4.289931	-1.845891	-1.197593
O	-0.856730	2.710504	-0.403141
N	1.860964	3.200556	0.726610
N	4.271143	-0.656029	-1.003477
C	-0.298623	-1.358438	0.796851
C	-0.697773	-2.187739	-0.431047
C	-2.008505	-2.946098	-0.261402
C	-2.400910	-3.717288	-1.515575
C	0.845689	-0.423916	0.473587
C	-3.721373	-4.462362	-1.374193
C	0.072117	-2.225695	2.001723
C	-4.103391	-5.250410	-2.620713
C	0.782692	0.943249	0.747897
C	2.010181	-0.930639	-0.086708
C	1.861752	1.770618	0.420975
C	3.062454	-0.093639	-0.404340
C	3.000662	1.264980	-0.170872
C	-5.432132	-5.977850	-2.477801
C	-1.094803	2.353218	0.711520
C	-2.192936	2.785229	1.578396
C	-3.071180	3.692073	1.152980
C	-4.205651	4.214231	1.956339
H	-1.166415	-0.758489	1.075790
H	0.096454	-2.899918	-0.679367
H	-0.786243	-1.520802	-1.293976
H	-2.805051	-2.239455	-0.003956
H	-1.939957	-3.644865	0.577607
H	-1.606955	-4.429044	-1.765991
H	-2.462350	-3.026654	-2.363315
H	-3.666492	-5.143697	-0.518021
H	-4.517941	-3.748423	-1.137848
H	-0.764140	-2.851813	2.310218
H	0.912707	-2.883958	1.774001
H	0.353809	-1.611745	2.857081
H	-4.146739	-4.572846	-3.478712
H	-3.313254	-5.972172	-2.848458
H	2.092579	-1.989130	-0.289745
H	3.820674	1.917554	-0.431948
H	-6.248489	-5.278449	-2.290402
H	-5.681013	-6.539256	-3.378395
H	-5.409607	-6.684019	-1.646183
H	-2.253659	2.359653	2.572339
H	-2.954727	4.093193	0.151021
H	-5.152240	4.038802	1.441956
H	-4.260337	3.760199	2.943971
H	-4.118023	5.295351	2.079394

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	1.368916
O1	C17	1.354663
O2	N7	1.205742
O3	N7	1.203059
O4	N8	1.204751
O5	N8	1.205739
O6	C23	1.194488
N7	C19	1.462237
N8	C20	1.461567
C9	C13	1.512376
C9	C15	1.530131
C9	C10	1.534534
C9	H27	1.091242
C10	H29	1.094202
C10	H28	1.095289
C10	C11	1.523780
C11	H31	1.094034
C11	H30	1.095495
C11	C12	1.523701
C12	H32	1.095294
C12	C14	1.522743
C12	H33	1.095177
C13	C17	1.395835
C13	C18	1.388071
C14	H34	1.095564
C14	H35	1.095485
C14	C16	1.523407
C15	H38	1.089918
C15	H37	1.091677
C15	H36	1.089274
C16	H39	1.094136
C16	H40	1.094132
C16	C22	1.521560
C17	C19	1.398495
C18	H41	1.080933
C18	C20	1.381571
C19	C21	1.379518
C20	C21	1.379917
C21	H42	1.080015
C22	H43	1.091201
C22	H44	1.090040
C22	H45	1.091224
C23	C24	1.464242
C24	H46	1.082924
C24	C25	1.332163
C25	H47	1.085532
C25	C26	1.484944
C26	H48	1.091511
C26	H50	1.091623
C26	H49	1.088372

Total SCF energy

	Value	Units
Total Energy	-1261.15915300	Eh
Nuclear Repulsion	2345.83770423	Eh
Electronic Energy	-3606.99685724	Eh
One Electron Energy	-6378.79794664	Eh
Two Electron Energy	2771.80108941	Eh
Potential Energy	-2517.20134929	Eh
Kinetic Energy	1256.04219629	Eh
Virial Ratio	2.00407387
Dispersion correction	-0.022316589	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-52.95397	50.40275	-2.55122
y	-41.30053	40.48514	-0.81539
z	-4.12331	5.17294	1.04963
μ [Debye]			7.31194

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1261.159153	Eh
Final Single Point Energy	-1261.18146959
Nuclear Repulsion	2345.83770423	Eh
Dispersion correction	-0.022316589	Eh

Report data

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