meptyl-dinocap_CONF1120_gas

Title:	meptyl-dinocap_CONF1120_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/422232
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_CONF1120_gas
O	-0.415134	1.308702	1.739984
O	0.931880	3.592979	1.277818
O	1.693495	3.690532	-0.721608
O	4.371774	-0.099870	-1.988279
O	3.777567	-2.056143	-1.351759
O	-1.502286	2.211484	-0.004662
N	1.330956	3.091065	0.256467
N	3.667987	-0.855453	-1.367409
C	-0.228660	-1.472302	1.677069
C	-1.506960	-1.718499	0.852957
C	-1.306473	-2.423529	-0.483015
C	-2.628313	-2.664404	-1.204428
C	0.730690	-0.575296	0.926004
C	-2.479466	-3.283798	-2.590758
C	0.410968	-2.777822	2.141326
C	-1.917788	-4.701458	-2.595039
C	0.570105	0.813183	0.953609
C	1.766414	-1.099657	0.167515
C	1.425257	1.632759	0.213208
C	2.593412	-0.269792	-0.568071
C	2.431197	1.099211	-0.567583
C	-1.862488	-5.302965	-3.992022
C	-1.407066	2.065230	1.177653
C	-2.283451	2.599182	2.221776
C	-3.323458	3.367301	1.901019
C	-4.257392	3.980197	2.879325
H	-0.535888	-0.940719	2.580383
H	-2.013966	-0.766590	0.673109
H	-2.191456	-2.306849	1.472686
H	-0.792225	-3.376082	-0.330565
H	-0.657420	-1.823770	-1.128894
H	-3.155814	-1.710351	-1.298729
H	-3.269504	-3.303680	-0.587616
H	-3.459218	-3.293639	-3.078358
H	-1.845299	-2.639750	-3.209649
H	0.677743	-3.445123	1.321727
H	1.311035	-2.595434	2.728766
H	-0.290800	-3.321900	2.773771
H	-0.913780	-4.710875	-2.162571
H	-2.532285	-5.334275	-1.946617
H	1.926240	-2.167220	0.137672
H	3.076026	1.741962	-1.148645
H	-2.854880	-5.347443	-4.443869
H	-1.229060	-4.708701	-4.652584
H	-1.461540	-6.316546	-3.977130
H	-2.045891	2.368409	3.252614
H	-3.506884	3.576681	0.851901
H	-4.240634	5.068210	2.788315
H	-5.284447	3.669913	2.676858
H	-4.014009	3.718731	3.907447

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	1.354482
O1	C23	1.368386
O2	N7	1.205959
O3	N7	1.203090
O4	N8	1.204866
O5	N8	1.205782
O6	C23	1.195126
N7	C19	1.461992
N8	C20	1.461729
C9	C15	1.526120
C9	H27	1.092221
C9	C13	1.512968
C9	C10	1.540722
C10	H28	1.093403
C10	H29	1.094876
C10	C11	1.523838
C11	C12	1.525031
C11	H30	1.093183
C11	H31	1.094596
C12	C14	1.525685
C12	H33	1.095562
C12	H32	1.094243
C13	C17	1.398007
C13	C18	1.386717
C14	C16	1.524880
C14	H34	1.094424
C14	H35	1.095441
C15	H36	1.090047
C15	H37	1.090171
C15	H38	1.090177
C16	C22	1.521982
C16	H40	1.094767
C16	H39	1.093229
C17	C19	1.396848
C18	H41	1.079873
C18	C20	1.383361
C19	C21	1.380660
C20	C21	1.378580
C21	H42	1.080077
C22	H44	1.091202
C22	H45	1.090104
C22	H43	1.091323
C23	C24	1.464018
C24	H46	1.082736
C24	C25	1.332106
C25	H47	1.085419
C25	C26	1.484910
C26	H48	1.091941
C26	H49	1.091838
C26	H50	1.088409

Total SCF energy

	Value	Units
Total Energy	-1261.15778370	Eh
Nuclear Repulsion	2422.90549779	Eh
Electronic Energy	-3684.06328149	Eh
One Electron Energy	-6533.04417179	Eh
Two Electron Energy	2848.98089030	Eh
Potential Energy	-2517.18925696	Eh
Kinetic Energy	1256.03147326	Eh
Virial Ratio	2.00408136
Dispersion correction	-0.024303792	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-37.50262	35.40954	-2.09308
y	-35.63238	34.96432	-0.66806
z	-2.78519	4.54992	1.76473
μ [Debye]			7.16299

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1261.1577837	Eh
Final Single Point Energy	-1261.18208749
Nuclear Repulsion	2422.90549779	Eh
Dispersion correction	-0.024303792	Eh

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