meptyl-dinocap_CONF63_gas

Title:	meptyl-dinocap_CONF63_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/422061
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_CONF63_gas
O	-0.315948	0.942049	1.515734
O	0.696526	3.412812	1.092038
O	1.574008	3.569896	-0.855980
O	4.964300	0.259808	-1.722372
O	4.657898	-1.746995	-1.041097
O	-1.290695	1.631452	-0.388323
N	1.246158	2.952228	0.122893
N	4.349669	-0.584105	-1.120917
C	0.447870	-1.774403	1.702377
C	-0.321007	-2.684384	0.734883
C	-1.396153	-1.970737	-0.071745
C	-2.191169	-2.907915	-0.971256
C	1.240126	-0.728164	0.948261
C	-3.304959	-2.194332	-1.726078
C	1.343192	-2.592823	2.631850
C	-4.104225	-3.115639	-2.638206
C	0.828637	0.604092	0.873329
C	2.406122	-1.093248	0.289703
C	1.592339	1.532357	0.159123
C	3.132071	-0.163998	-0.430164
C	2.737585	1.155929	-0.510994
C	-5.226306	-2.394288	-3.370185
C	-1.352381	1.468369	0.794012
C	-2.486332	1.751146	1.676128
C	-3.624644	2.227978	1.173788
C	-4.833732	2.552978	1.971729
H	-0.286275	-1.265327	2.329318
H	-0.783889	-3.484948	1.320859
H	0.386581	-3.178030	0.058962
H	-0.950003	-1.184573	-0.687801
H	-2.085500	-1.467873	0.616039
H	-2.620045	-3.717410	-0.370598
H	-1.514483	-3.388951	-1.685556
H	-3.981880	-1.720481	-1.006433
H	-2.878684	-1.376406	-2.316269
H	2.044079	-3.224263	2.083875
H	1.919534	-1.954334	3.301106
H	0.732618	-3.254843	3.246162
H	-3.430276	-3.578749	-3.365082
H	-4.520575	-3.938052	-2.048479
H	2.746758	-2.118376	0.329009
H	3.308115	1.879468	-1.074466
H	-5.780419	-3.069488	-4.022331
H	-5.938441	-1.956669	-2.668475
H	-4.837768	-1.583912	-3.988869
H	-2.366935	1.566700	2.736562
H	-3.683737	2.399388	0.103493
H	-5.092988	3.606966	1.854971
H	-5.693274	1.983100	1.613733
H	-4.700859	2.347626	3.032358

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	1.355350
O1	C23	1.368243
O2	N7	1.205602
O3	N7	1.202993
O4	N8	1.204869
O5	N8	1.205690
O6	C23	1.195122
N7	C19	1.461912
N8	C20	1.461566
C9	C13	1.513597
C9	C15	1.528180
C9	H27	1.091413
C9	C10	1.534693
C10	H29	1.096009
C10	H28	1.094774
C10	C11	1.521801
C11	H30	1.093905
C11	C12	1.522982
C11	H31	1.095955
C12	C14	1.522986
C12	H33	1.095228
C12	H32	1.095448
C13	C17	1.396368
C13	C18	1.387996
C14	H34	1.095740
C14	C16	1.523027
C14	H35	1.095006
C15	H37	1.089836
C15	H36	1.090979
C15	H38	1.090161
C16	H40	1.094298
C16	H39	1.094087
C16	C22	1.521580
C17	C19	1.398216
C18	H41	1.080956
C18	C20	1.381563
C19	C21	1.379255
C20	C21	1.379985
C21	H42	1.080053
C22	H45	1.091073
C22	H44	1.091349
C22	H43	1.090060
C23	C24	1.464219
C24	H46	1.082957
C24	C25	1.332467
C25	H47	1.085544
C25	C26	1.484664
C26	H49	1.091666
C26	H50	1.088466
C26	H48	1.091667

Total SCF energy

	Value	Units
Total Energy	-1261.16011992	Eh
Nuclear Repulsion	2436.02875073	Eh
Electronic Energy	-3697.18887065	Eh
One Electron Energy	-6559.26356753	Eh
Two Electron Energy	2862.07469688	Eh
Potential Energy	-2517.19901992	Eh
Kinetic Energy	1256.03889999	Eh
Virial Ratio	2.00407728
Dispersion correction	-0.024664965	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-47.41751	45.24387	-2.17363
y	-29.97922	28.92336	-1.05586
z	-0.71343	2.28579	1.57236
μ [Debye]			7.32808

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1261.16011992	Eh
Final Single Point Energy	-1261.18478489
Nuclear Repulsion	2436.02875073	Eh
Dispersion correction	-0.024664965	Eh

Report data

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