meptyl-dinocap_CONF209_gas

Title:	meptyl-dinocap_CONF209_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/422146
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_CONF209_gas
O	-0.429354	0.641936	0.880104
O	0.354062	3.194382	1.052468
O	1.822456	3.723184	-0.413481
O	5.605901	0.780626	-0.654135
O	5.306663	-1.326798	-0.420956
O	-0.978773	1.421992	-1.151255
N	1.249958	2.931968	0.289505
N	4.923906	-0.183449	-0.415848
C	0.428489	-2.004887	0.712923
C	-0.151327	-2.440460	-0.648185
C	-1.476310	-3.193337	-0.548759
C	-2.659625	-2.272424	-0.272391
C	1.361375	-0.835400	0.500370
C	-3.988119	-3.010732	-0.170928
C	1.091203	-3.171724	1.438796
C	-5.194325	-2.090688	0.001960
C	0.869782	0.472992	0.533834
C	2.700463	-1.027178	0.198617
C	1.713365	1.545747	0.239051
C	3.517663	0.050908	-0.091485
C	3.039662	1.344005	-0.089240
C	-5.501970	-1.248794	-1.229342
C	-1.299583	1.183788	-0.024784
C	-2.612050	1.375639	0.595781
C	-3.626404	1.878683	-0.106261
C	-4.986146	2.130633	0.434082
H	-0.393054	-1.663077	1.345160
H	0.597898	-3.055226	-1.156994
H	-0.298490	-1.566264	-1.289354
H	-1.419934	-3.973619	0.217552
H	-1.653599	-3.718500	-1.491451
H	-2.705366	-1.522347	-1.067986
H	-2.498242	-1.713037	0.655557
H	-4.133417	-3.626844	-1.065222
H	-3.943037	-3.709086	0.670231
H	0.357128	-3.949286	1.647635
H	1.881737	-3.636598	0.847701
H	1.519126	-2.861682	2.392273
H	-6.070688	-2.696812	0.244738
H	-5.033329	-1.436310	0.864947
H	3.111059	-2.025942	0.175600
H	3.680310	2.179795	-0.328798
H	-5.663302	-1.879001	-2.105657
H	-6.405384	-0.654432	-1.086582
H	-4.691044	-0.559203	-1.467892
H	-2.722713	1.111997	1.640290
H	-3.456767	2.136426	-1.147166
H	-5.238508	3.189438	0.349227
H	-5.734074	1.586386	-0.145369
H	-5.079729	1.838526	1.478530

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	1.355064
O1	C23	1.367379
O2	N7	1.205655
O3	N7	1.203315
O4	N8	1.204715
O5	N8	1.205726
O6	C23	1.195239
N7	C19	1.462498
N8	C20	1.462072
C9	C13	1.511011
C9	C15	1.525644
C9	H27	1.091554
C9	C10	1.542247
C10	H29	1.094063
C10	H28	1.094606
C10	C11	1.527183
C11	C12	1.524695
C11	H31	1.093570
C11	H30	1.095103
C12	C14	1.523250
C12	H32	1.094385
C12	H33	1.095466
C13	C17	1.398096
C13	C18	1.385998
C14	H35	1.094203
C14	C16	1.526861
C14	H34	1.095658
C15	H38	1.090120
C15	H37	1.091075
C15	H36	1.089533
C16	H40	1.094932
C16	H39	1.092858
C16	C22	1.523002
C17	C19	1.396185
C18	H41	1.080115
C18	C20	1.383562
C19	C21	1.381137
C20	C21	1.378619
C21	H42	1.079983
C22	H45	1.090891
C22	H44	1.090781
C22	H43	1.091383
C23	C24	1.464403
C24	H46	1.082937
C24	C25	1.332228
C25	H47	1.085676
C25	C26	1.484705
C26	H48	1.091767
C26	H50	1.088557
C26	H49	1.091496

Total SCF energy

	Value	Units
Total Energy	-1261.15651596	Eh
Nuclear Repulsion	2465.82758008	Eh
Electronic Energy	-3726.98409604	Eh
One Electron Energy	-6618.61585255	Eh
Two Electron Energy	2891.63175651	Eh
Potential Energy	-2517.19270337	Eh
Kinetic Energy	1256.03618740	Eh
Virial Ratio	2.00407658
Dispersion correction	-0.027823762	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-53.28376	50.83444	-2.44932
y	-30.39093	29.00483	-1.38610
z	-0.14290	0.92905	0.78614
μ [Debye]			7.42731

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1261.15651596	Eh
Final Single Point Energy	-1261.18433973
Nuclear Repulsion	2465.82758008	Eh
Dispersion correction	-0.027823762	Eh

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