meptyl-dinocap_CONF552_gas

Title:	meptyl-dinocap_CONF552_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/422074
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_CONF552_gas
O	-0.496273	1.102191	1.347968
O	0.807484	3.450314	1.368266
O	2.005860	3.726513	-0.385188
O	5.076976	0.131852	-1.265105
O	4.435333	-1.886460	-0.947732
O	-1.184126	2.063008	-0.561054
N	1.456184	3.041932	0.437540
N	4.282428	-0.691899	-0.888818
C	-0.119161	-1.702157	1.154498
C	-0.644205	-2.529411	-0.025116
C	-1.417182	-1.713326	-1.053539
C	-1.813554	-2.508746	-2.295245
C	0.894839	-0.679592	0.691181
C	-2.646964	-3.761239	-2.035411
C	0.471868	-2.595906	2.244990
C	-3.960591	-3.504790	-1.306367
C	0.666684	0.693332	0.784975
C	2.097055	-1.111808	0.147756
C	1.629708	1.594625	0.318908
C	3.030739	-0.204247	-0.312425
C	2.809592	1.156528	-0.244954
C	-4.805727	-4.762626	-1.164945
C	-1.370190	1.840765	0.598487
C	-2.507665	2.258887	1.420198
C	-3.485712	2.993985	0.893013
C	-4.667219	3.493237	1.641174
H	-0.970472	-1.176931	1.590260
H	-1.286102	-3.316904	0.381254
H	0.188865	-3.050172	-0.511721
H	-0.820997	-0.855214	-1.376241
H	-2.308508	-1.290281	-0.579008
H	-0.905673	-2.795116	-2.834864
H	-2.364946	-1.847036	-2.969592
H	-2.862708	-4.237310	-2.996862
H	-2.059864	-4.496005	-1.474402
H	0.848860	-2.009590	3.082730
H	-0.290096	-3.274770	2.628819
H	1.293134	-3.209704	1.871524
H	-3.763235	-3.091220	-0.312796
H	-4.528834	-2.737997	-1.842069
H	2.300333	-2.170896	0.069432
H	3.537969	1.862892	-0.614971
H	-5.736198	-4.564956	-0.632564
H	-5.066248	-5.175915	-2.140523
H	-4.270570	-5.538638	-0.614980
H	-2.514119	1.971518	2.464217
H	-3.420820	3.263071	-0.156518
H	-4.664012	3.177727	2.682920
H	-4.700015	4.584253	1.612504
H	-5.591715	3.144797	1.176450

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	1.355211
O1	C23	1.367825
O2	N7	1.205752
O3	N7	1.203194
O4	N8	1.204767
O5	N8	1.205747
O6	C23	1.195218
N7	C19	1.462492
N8	C20	1.461766
C9	H27	1.091092
C9	C15	1.528815
C9	C10	1.533463
C9	C13	1.512778
C10	H29	1.096349
C10	H28	1.094218
C10	C11	1.523529
C11	H31	1.094810
C11	C12	1.526970
C11	H30	1.093586
C12	H33	1.093909
C12	C14	1.526704
C12	H32	1.094278
C13	C17	1.394909
C13	C18	1.388324
C14	C16	1.524102
C14	H35	1.095125
C14	H34	1.094339
C15	H36	1.089815
C15	H38	1.091193
C15	H37	1.090307
C16	H39	1.094154
C16	C22	1.521975
C16	H40	1.094463
C17	C19	1.398915
C18	H41	1.081260
C18	C20	1.381014
C19	C21	1.379129
C20	C21	1.380278
C21	H42	1.079998
C22	H45	1.091352
C22	H43	1.090082
C22	H44	1.091069
C23	C24	1.464201
C24	H46	1.082866
C24	C25	1.332242
C25	H47	1.085419
C25	C26	1.484910
C26	H50	1.091820
C26	H48	1.088481
C26	H49	1.091885

Total SCF energy

	Value	Units
Total Energy	-1261.15803454	Eh
Nuclear Repulsion	2431.27332850	Eh
Electronic Energy	-3692.43136304	Eh
One Electron Energy	-6549.70386309	Eh
Two Electron Energy	2857.27250004	Eh
Potential Energy	-2517.19484290	Eh
Kinetic Energy	1256.03680836	Eh
Virial Ratio	2.00407729
Dispersion correction	-0.024838853	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-47.30608	44.89796	-2.40811
y	-34.45114	33.60566	-0.84549
z	-1.57405	2.73584	1.16179
μ [Debye]			7.12774

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1261.15803454	Eh
Final Single Point Energy	-1261.18287339
Nuclear Repulsion	2431.2733285	Eh
Dispersion correction	-0.024838853	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License