meptyl-dinocap_CONF322_gas

Title:	meptyl-dinocap_CONF322_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/422114
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_CONF322_gas
O	-0.736789	0.950659	1.354163
O	0.209658	3.409175	0.792337
O	1.141272	3.482650	-1.135338
O	4.365545	-1.752448	-0.915697
O	4.639499	0.217611	-1.709180
O	-1.745963	1.465851	-0.582493
N	0.799483	2.910726	-0.134029
N	4.027058	-0.606889	-1.079576
C	0.045586	-1.739337	1.661754
C	-0.086976	-3.089305	0.946869
C	-0.692664	-3.029377	-0.451826
C	-2.119841	-2.493395	-0.486316
C	0.833554	-0.728034	0.858963
C	-2.766814	-2.541846	-1.867201
C	0.688036	-1.911721	3.039754
C	-2.090579	-1.651079	-2.904315
C	0.410545	0.595299	0.725992
C	2.036895	-1.095153	0.272488
C	1.175587	1.503236	-0.012413
C	2.771936	-0.184003	-0.460838
C	2.349415	1.119403	-0.626638
C	-2.851366	-1.608453	-4.221599
C	-1.783840	1.421963	0.611432
C	-2.922940	1.821052	1.437097
C	-2.925396	1.854901	2.769256
C	-4.086179	2.287021	3.590658
H	-0.960664	-1.349968	1.818518
H	-0.705445	-3.732709	1.580666
H	0.888775	-3.583808	0.901844
H	-0.683581	-4.039160	-0.873303
H	-0.052838	-2.430233	-1.105363
H	-2.142593	-1.458044	-0.133945
H	-2.731040	-3.067091	0.218547
H	-2.786207	-3.576305	-2.227859
H	-3.814050	-2.238486	-1.771758
H	1.702683	-2.305980	2.958746
H	0.741705	-0.965246	3.577840
H	0.109697	-2.609369	3.646753
H	-1.993524	-0.638498	-2.502325
H	-1.071980	-2.001112	-3.092150
H	2.395545	-2.109802	0.374827
H	2.921773	1.825576	-1.209989
H	-3.861146	-1.218532	-4.082744
H	-2.351250	-0.970496	-4.950253
H	-2.941782	-2.603072	-4.661822
H	-3.794367	2.123758	0.869778
H	-2.034671	1.563276	3.314666
H	-3.816119	3.145095	4.209143
H	-4.946161	2.560434	2.982105
H	-4.387540	1.493511	4.277228

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	1.367513
O1	C17	1.355454
O2	N7	1.206026
O3	N7	1.202720
O4	N8	1.205709
O5	N8	1.204693
O6	C23	1.195332
N7	C19	1.461941
N8	C20	1.461848
C9	C10	1.533312
C9	C15	1.530145
C9	C13	1.512647
C9	H27	1.090285
C10	H28	1.094610
C10	H29	1.094829
C10	C11	1.525384
C11	H31	1.093372
C11	H30	1.094252
C11	C12	1.524894
C12	C14	1.525701
C12	H32	1.093908
C12	H33	1.095227
C13	C17	1.395646
C13	C18	1.388077
C14	H35	1.094459
C14	H34	1.095699
C14	C16	1.525243
C15	H37	1.090060
C15	H38	1.090705
C15	H36	1.091564
C16	H40	1.093320
C16	C22	1.521792
C16	H39	1.093771
C17	C19	1.398171
C18	H41	1.081025
C18	C20	1.381393
C19	C21	1.379301
C20	C21	1.380174
C21	H42	1.080080
C22	H44	1.089973
C22	H43	1.091318
C22	H45	1.091439
C23	C24	1.462376
C24	C25	1.332591
C24	H46	1.082990
C25	C26	1.486219
C25	H47	1.084393
C26	H48	1.091672
C26	H49	1.088421
C26	H50	1.091721

Total SCF energy

	Value	Units
Total Energy	-1261.15672770	Eh
Nuclear Repulsion	2498.75545852	Eh
Electronic Energy	-3759.91218622	Eh
One Electron Energy	-6684.62469282	Eh
Two Electron Energy	2924.71250661	Eh
Potential Energy	-2517.19228952	Eh
Kinetic Energy	1256.03556182	Eh
Virial Ratio	2.00407725
Dispersion correction	-0.026577536	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-34.71183	32.95092	-1.76091
y	-27.21572	26.22392	-0.99180
z	3.16328	-1.01300	2.15028
μ [Debye]			7.50075

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1261.1567277	Eh
Final Single Point Energy	-1261.18330524
Nuclear Repulsion	2498.75545852	Eh
Dispersion correction	-0.026577536	Eh

Report data

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