meptyl-dinocap_CONF884_gas

Title:	meptyl-dinocap_CONF884_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/422009
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_CONF884_gas
O	-0.365268	1.469756	1.335605
O	1.324438	3.499049	1.860114
O	2.648375	3.894265	0.223573
O	5.102151	0.038348	-1.283721
O	4.107569	-1.855359	-1.383384
O	-0.771428	2.933705	-0.317567
N	1.942901	3.172253	0.878056
N	4.156462	-0.684719	-1.098713
C	-0.490508	-1.221029	0.609294
C	-0.676279	-2.321664	-0.440074
C	-2.052752	-2.975144	-0.395319
C	-2.239635	-4.022855	-1.485631
C	0.722910	-0.358741	0.338694
C	-3.621143	-4.663886	-1.468228
C	-0.398462	-1.785009	2.030388
C	-3.813974	-5.709529	-2.559143
C	0.738162	0.987177	0.714968
C	1.864036	-0.891020	-0.242185
C	1.867600	1.770524	0.468195
C	2.971524	-0.096228	-0.476546
C	2.987102	1.241271	-0.142171
C	-5.201643	-6.333851	-2.542412
C	-1.057824	2.499859	0.757868
C	-2.155616	2.918329	1.631770
C	-2.968133	3.908557	1.265424
C	-4.094548	4.426695	2.082421
H	-1.375679	-0.581533	0.558986
H	0.087458	-3.097186	-0.317263
H	-0.524974	-1.896352	-1.437194
H	-2.822639	-2.203044	-0.499452
H	-2.221382	-3.442182	0.579475
H	-1.475862	-4.800412	-1.378110
H	-2.065319	-3.563986	-2.464616
H	-3.797351	-5.124037	-0.489816
H	-4.384035	-3.884939	-1.574659
H	0.466407	-2.443289	2.130262
H	-0.300099	-0.991229	2.770327
H	-1.287707	-2.360160	2.285841
H	-3.630592	-5.251645	-3.535755
H	-3.057942	-6.492537	-2.448101
H	1.888002	-1.931781	-0.530366
H	3.849506	1.860277	-0.341079
H	-5.976539	-5.579663	-2.689349
H	-5.315602	-7.079186	-3.329600
H	-5.402629	-6.827762	-1.590358
H	-2.270192	2.412813	2.582618
H	-2.799183	4.386938	0.305722
H	-3.949321	5.486971	2.298592
H	-5.034241	4.350473	1.531959
H	-4.203089	3.895856	3.026445

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	1.354854
O1	C23	1.369133
O2	N7	1.205707
O3	N7	1.203056
O4	N8	1.204733
O5	N8	1.205747
O6	C23	1.194490
N7	C19	1.462361
N8	C20	1.462016
C9	C15	1.531683
C9	C13	1.512993
C9	C10	1.532019
C9	H27	1.093167
C10	H29	1.094546
C10	H28	1.095359
C10	C11	1.524374
C11	H31	1.093976
C11	H30	1.095312
C11	C12	1.523615
C12	H33	1.095152
C12	C14	1.523085
C12	H32	1.095219
C13	C18	1.386690
C13	C17	1.397609
C14	H35	1.095486
C14	H34	1.095481
C14	C16	1.523368
C15	H38	1.089409
C15	H37	1.089620
C15	H36	1.091470
C16	H39	1.094101
C16	H40	1.094082
C16	C22	1.521737
C17	C19	1.396481
C18	C20	1.383166
C18	H41	1.080188
C19	C21	1.380558
C20	C21	1.378750
C21	H42	1.080034
C22	H45	1.091215
C22	H43	1.091262
C22	H44	1.090035
C23	C24	1.464230
C24	H46	1.082952
C24	C25	1.332271
C25	H47	1.085551
C25	C26	1.484844
C26	H49	1.091715
C26	H48	1.091790
C26	H50	1.088463

Total SCF energy

	Value	Units
Total Energy	-1261.15938670	Eh
Nuclear Repulsion	2341.91754367	Eh
Electronic Energy	-3603.07693036	Eh
One Electron Energy	-6370.95190590	Eh
Two Electron Energy	2767.87497554	Eh
Potential Energy	-2517.19689074	Eh
Kinetic Energy	1256.03750404	Eh
Virial Ratio	2.00407781
Dispersion correction	-0.022358551	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-52.60433	49.98114	-2.62319
y	-42.03896	41.27419	-0.76478
z	-4.33320	5.31236	0.97916
μ [Debye]			7.37769

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1261.1593867	Eh
Final Single Point Energy	-1261.18174525
Nuclear Repulsion	2341.91754367	Eh
Dispersion correction	-0.022358551	Eh

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