meptyl-dinocap_CONF1137_gas

Title:	meptyl-dinocap_CONF1137_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/422228
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_CONF1137_gas
O	-0.428708	1.277939	1.794787
O	0.787555	3.592979	1.176956
O	1.453179	3.645087	-0.857897
O	4.215854	-0.081854	-2.127165
O	3.719837	-2.037205	-1.409041
O	-1.654883	2.053593	0.081824
N	1.161667	3.069011	0.157295
N	3.570003	-0.841449	-1.450805
C	-0.144724	-1.499404	1.802548
C	-1.406312	-1.879472	1.002498
C	-1.168618	-2.728812	-0.239480
C	-2.460249	-3.010896	-1.000053
C	0.746465	-0.590734	0.984815
C	-2.293124	-3.968063	-2.176378
C	0.586862	-2.723422	2.346412
C	-1.369888	-3.462699	-3.279361
C	0.532716	0.790683	0.974497
C	1.763780	-1.101543	0.192433
C	1.315108	1.615051	0.161955
C	2.517829	-0.268103	-0.613803
C	2.300529	1.092788	-0.651839
C	-1.318104	-4.404468	-4.473718
C	-1.482636	1.968269	1.261255
C	-2.314196	2.519019	2.333004
C	-3.401281	3.233224	2.044776
C	-4.294645	3.858572	3.052663
H	-0.486057	-0.932331	2.670712
H	-1.933431	-0.966849	0.709205
H	-2.083376	-2.410804	1.679081
H	-0.705564	-3.682122	0.035186
H	-0.461316	-2.222642	-0.901425
H	-2.883130	-2.065566	-1.356142
H	-3.198059	-3.428802	-0.307749
H	-1.925220	-4.932986	-1.810128
H	-3.278957	-4.170039	-2.606764
H	1.456528	-2.435856	2.937496
H	-0.081181	-3.289527	2.995978
H	0.925128	-3.408211	1.569148
H	-1.704092	-2.472880	-3.605814
H	-0.357906	-3.324842	-2.889651
H	1.964580	-2.162607	0.191153
H	2.887409	1.738224	-1.288648
H	-2.304914	-4.531404	-4.921956
H	-0.649542	-4.031256	-5.249493
H	-0.961961	-5.393899	-4.181907
H	-2.004201	2.347331	3.356284
H	-3.658656	3.384283	1.001065
H	-4.330337	4.940197	2.908278
H	-5.318308	3.497854	2.934940
H	-3.973618	3.659370	4.073525

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	1.354485
O1	C23	1.368202
O2	N7	1.205907
O3	N7	1.203103
O4	N8	1.204812
O5	N8	1.205830
O6	C23	1.194992
N7	C19	1.462042
N8	C20	1.461632
C9	H27	1.091691
C9	C15	1.526180
C9	C13	1.512807
C9	C10	1.541472
C10	H28	1.093963
C10	H29	1.094757
C10	C11	1.523281
C11	H30	1.094833
C11	C12	1.525239
C11	H31	1.093003
C12	H32	1.095115
C12	C14	1.525726
C12	H33	1.094666
C13	C17	1.397894
C13	C18	1.386984
C14	H34	1.095705
C14	C16	1.524575
C14	H35	1.094483
C15	H38	1.089724
C15	H37	1.090272
C15	H36	1.090135
C16	C22	1.521874
C16	H39	1.094534
C16	H40	1.093154
C17	C19	1.397120
C18	H41	1.079898
C18	C20	1.383195
C19	C21	1.380606
C20	C21	1.378655
C21	H42	1.080065
C22	H45	1.091314
C22	H43	1.091249
C22	H44	1.089995
C23	C24	1.464057
C24	H46	1.082901
C24	C25	1.332260
C25	H47	1.085538
C25	C26	1.484923
C26	H50	1.088531
C26	H48	1.091803
C26	H49	1.091724

Total SCF energy

	Value	Units
Total Energy	-1261.15745536	Eh
Nuclear Repulsion	2433.22350949	Eh
Electronic Energy	-3694.38096485	Eh
One Electron Energy	-6553.70885414	Eh
Two Electron Energy	2859.32788929	Eh
Potential Energy	-2517.19082645	Eh
Kinetic Energy	1256.03337109	Eh
Virial Ratio	2.00407958
Dispersion correction	-0.024403664	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-33.84425	31.90096	-1.94328
y	-34.09914	33.44489	-0.65425
z	-2.14778	4.02873	1.88095
μ [Debye]			7.07258

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1261.15745536	Eh
Final Single Point Energy	-1261.18185903
Nuclear Repulsion	2433.22350949	Eh
Dispersion correction	-0.024403664	Eh

Report data

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