meptyl-dinocap_CONF1008_gas

Title:	meptyl-dinocap_CONF1008_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/422244
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_CONF1008_gas
O	-0.589984	1.352243	1.390594
O	1.751274	3.646924	-0.930287
O	0.753320	3.636037	0.964792
O	4.626337	-0.137304	-1.673627
O	3.995707	-2.072543	-1.008148
O	-1.468316	2.063211	-0.548085
N	1.284974	3.091372	0.029451
N	3.868720	-0.876996	-1.099014
C	-0.289759	-1.460485	1.539735
C	-1.013629	-2.363622	0.533271
C	-1.866118	-1.599489	-0.472322
C	-2.647418	-2.495174	-1.428752
C	0.688461	-0.544300	0.837010
C	-1.769692	-3.289200	-2.391309
C	0.407388	-2.280820	2.624920
C	-2.553566	-4.029529	-3.471482
C	0.496763	0.836132	0.767578
C	1.810893	-1.084163	0.224046
C	1.417373	1.636129	0.083256
C	2.701369	-0.276265	-0.455968
C	2.515764	1.088470	-0.545951
C	-3.486004	-5.105328	-2.930819
C	-1.534518	2.001295	0.643224
C	-2.606787	2.563594	1.464124
C	-2.603003	2.607628	2.795953
C	-3.682961	3.218077	3.614558
H	-1.046323	-0.847639	2.032401
H	-1.652681	-3.053046	1.094987
H	-0.279854	-2.992146	0.018275
H	-1.241976	-0.913975	-1.053806
H	-2.573755	-0.969727	0.076356
H	-3.329913	-1.868571	-2.011431
H	-3.282078	-3.173338	-0.849517
H	-1.064088	-2.603473	-2.871244
H	-1.160101	-4.011851	-1.839394
H	0.922972	-1.641895	3.341757
H	-0.324170	-2.875129	3.173023
H	1.139898	-2.975368	2.210846
H	-3.129602	-3.307448	-4.058225
H	-1.846710	-4.486439	-4.168572
H	1.984929	-2.150362	0.265489
H	3.210247	1.715154	-1.085908
H	-4.276634	-4.686536	-2.307420
H	-3.969936	-5.651534	-3.740671
H	-2.940260	-5.831982	-2.325843
H	-3.421784	2.992226	0.893947
H	-1.764777	2.190661	3.343149
H	-4.093382	2.489149	4.315940
H	-3.285293	4.037048	4.217062
H	-4.497295	3.605677	3.005158

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	1.354820
O1	C23	1.368201
O2	N7	1.202984
O3	N7	1.205893
O4	N8	1.204702
O5	N8	1.205701
O6	C23	1.194752
N7	C19	1.462244
N8	C20	1.461880
C9	H27	1.091187
C9	C10	1.533823
C9	C15	1.528591
C9	C13	1.513318
C10	H29	1.094847
C10	C11	1.523763
C10	H28	1.095088
C11	H31	1.094714
C11	H30	1.094352
C11	C12	1.525595
C12	H33	1.094629
C12	H32	1.094507
C12	C14	1.525581
C13	C17	1.395407
C13	C18	1.388175
C14	H35	1.094731
C14	C16	1.526211
C14	H34	1.094731
C15	H36	1.089912
C15	H38	1.091066
C15	H37	1.090320
C16	H40	1.092862
C16	C22	1.522859
C16	H39	1.094297
C17	C19	1.398504
C18	H41	1.081104
C18	C20	1.381328
C19	C21	1.379237
C20	C21	1.380235
C21	H42	1.080089
C22	H45	1.091723
C22	H44	1.090134
C22	H43	1.090463
C23	C24	1.462812
C24	C25	1.332562
C24	H46	1.083073
C25	C26	1.486295
C25	H47	1.084393
C26	H49	1.091725
C26	H50	1.088459
C26	H48	1.091658

Total SCF energy

	Value	Units
Total Energy	-1261.15644878	Eh
Nuclear Repulsion	2441.85278566	Eh
Electronic Energy	-3703.00923444	Eh
One Electron Energy	-6570.82607194	Eh
Two Electron Energy	2867.81683750	Eh
Potential Energy	-2517.19200660	Eh
Kinetic Energy	1256.03555782	Eh
Virial Ratio	2.00407703
Dispersion correction	-0.025202398	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-39.58252	37.62443	-1.95810
y	-34.73847	33.92975	-0.80872
z	1.59943	0.40016	1.99960
μ [Debye]			7.40470

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1261.15644878	Eh
Final Single Point Energy	-1261.18165118
Nuclear Repulsion	2441.85278566	Eh
Dispersion correction	-0.025202398	Eh

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