meptyl-dinocap_CONF20_gas

Title:	meptyl-dinocap_CONF20_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/422151
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_CONF20_gas
O	-0.422221	0.745896	1.331416
O	0.492469	3.265826	1.081455
O	1.538207	3.552713	-0.765730
O	5.125008	0.427131	-1.489263
O	4.846831	-1.623188	-0.937369
O	-1.288982	1.433408	-0.622173
N	1.150930	2.875446	0.149977
N	4.498062	-0.470010	-0.985884
C	0.435259	-1.956443	1.436552
C	-0.069239	-2.948653	0.378440
C	-1.096314	-2.391139	-0.603654
C	-2.463502	-2.132128	0.023431
C	1.233130	-0.840042	0.797851
C	-3.490429	-1.537736	-0.936045
C	1.261276	-2.673234	2.505429
C	-3.899140	-2.462027	-2.077350
C	0.777647	0.478249	0.759288
C	2.465296	-1.125510	0.224220
C	1.555955	1.470292	0.153920
C	3.209396	-0.133518	-0.383274
C	2.766860	1.172964	-0.434691
C	-4.988462	-1.858514	-2.952216
C	-1.425489	1.250527	0.551833
C	-2.627463	1.472943	1.357093
C	-3.752846	1.895573	0.782361
C	-5.027924	2.148090	1.499600
H	-0.428721	-1.523365	1.941048
H	-0.503412	-3.808445	0.899366
H	0.788968	-3.342800	-0.175370
H	-1.204421	-3.108643	-1.420699
H	-0.720643	-1.472818	-1.067677
H	-2.360378	-1.458621	0.879717
H	-2.852050	-3.070881	0.434459
H	-4.384937	-1.266623	-0.365461
H	-3.102493	-0.601653	-1.350273
H	0.643508	-3.406536	3.024346
H	2.109354	-3.211719	2.079568
H	1.647746	-1.976251	3.248694
H	-3.031070	-2.696786	-2.698631
H	-4.244211	-3.415910	-1.665847
H	2.844420	-2.137926	0.242568
H	3.350219	1.945100	-0.914205
H	-4.660421	-0.917154	-3.395912
H	-5.265854	-2.526955	-3.767322
H	-5.891142	-1.651716	-2.374678
H	-2.569876	1.284305	2.421955
H	-3.750330	2.073488	-0.288399
H	-5.339247	3.186155	1.367996
H	-5.827400	1.531513	1.084012
H	-4.953490	1.944054	2.566163

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	1.355968
O1	C23	1.367095
O2	N7	1.205661
O3	N7	1.202994
O4	N8	1.204705
O5	N8	1.205742
O6	C23	1.195981
N7	C19	1.462367
N8	C20	1.461857
C9	C13	1.513568
C9	C15	1.529245
C9	H27	1.090199
C9	C10	1.535773
C10	H29	1.094795
C10	H28	1.095040
C10	C11	1.526504
C11	H31	1.095335
C11	H30	1.092731
C11	C12	1.526278
C12	H32	1.094291
C12	C14	1.525934
C12	H33	1.095979
C13	C17	1.395293
C13	C18	1.388804
C14	H34	1.095086
C14	C16	1.524446
C14	H35	1.094683
C15	H38	1.089765
C15	H37	1.091128
C15	H36	1.090250
C16	H40	1.094670
C16	H39	1.092999
C16	C22	1.521920
C17	C19	1.398708
C18	H41	1.081230
C18	C20	1.380863
C19	C21	1.378825
C20	C21	1.380354
C21	H42	1.080016
C22	H45	1.091397
C22	H44	1.090026
C22	H43	1.091163
C23	C24	1.463781
C24	H46	1.082974
C24	C25	1.332449
C25	H47	1.085443
C25	C26	1.484594
C26	H49	1.091807
C26	H50	1.088452
C26	H48	1.091705

Total SCF energy

	Value	Units
Total Energy	-1261.15826277	Eh
Nuclear Repulsion	2484.52505608	Eh
Electronic Energy	-3745.68331885	Eh
One Electron Energy	-6656.16399808	Eh
Two Electron Energy	2910.48067923	Eh
Potential Energy	-2517.18910487	Eh
Kinetic Energy	1256.03084210	Eh
Virial Ratio	2.00408224
Dispersion correction	-0.027395093	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-47.18654	44.97318	-2.21336
y	-28.07257	26.87605	-1.19652
z	0.41275	0.93724	1.34999
μ [Debye]			7.25777

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1261.15826277	Eh
Final Single Point Energy	-1261.18565787
Nuclear Repulsion	2484.52505608	Eh
Dispersion correction	-0.027395093	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License