meptyl-dinocap_CONF103_gas

Title:	meptyl-dinocap_CONF103_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/422242
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_CONF103_gas
O	-0.649386	1.092541	1.739984
O	0.386805	3.463511	1.023143
O	1.008267	3.490924	-1.026158
O	4.010185	-0.066949	-2.232625
O	3.638657	-2.036300	-1.478330
O	-1.936993	1.673792	-0.004382
N	0.779197	2.932164	0.014503
N	3.421010	-0.851042	-1.533593
C	-0.113516	-1.695203	1.835433
C	-0.778621	-2.769601	0.967030
C	-1.824841	-2.221406	0.000071
C	-2.174023	-3.185506	-1.132595
C	0.647473	-0.714834	0.968785
C	-1.036620	-3.445411	-2.120831
C	0.807685	-2.313514	2.886760
C	-0.552089	-2.206418	-2.865832
C	0.336790	0.644057	0.925625
C	1.681484	-1.179462	0.166620
C	1.042117	1.494365	0.066916
C	2.357896	-0.324120	-0.680228
C	2.044412	1.018122	-0.752044
C	0.576387	-2.513135	-3.839818
C	-1.764457	1.651567	1.178204
C	-2.653281	2.162668	2.223285
C	-3.807395	2.744742	1.900228
C	-4.770410	3.316208	2.875306
H	-0.902328	-1.158463	2.364889
H	-1.244060	-3.509602	1.624966
H	-0.003223	-3.315920	0.421874
H	-1.488595	-1.274190	-0.428903
H	-2.732067	-1.978407	0.560345
H	-3.032269	-2.785913	-1.680462
H	-2.505411	-4.138811	-0.708878
H	-0.187348	-3.910622	-1.609235
H	-1.372526	-4.187812	-2.851036
H	0.242746	-2.978142	3.540974
H	1.604000	-2.905068	2.431853
H	1.274543	-1.550099	3.508800
H	-1.392482	-1.753509	-3.400659
H	-0.209644	-1.448558	-2.156176
H	1.947070	-2.227349	0.186093
H	2.567781	1.681933	-1.424307
H	0.268401	-3.243241	-4.590061
H	0.902562	-1.617172	-4.368350
H	1.445312	-2.923346	-3.322118
H	-2.333852	2.069424	3.253823
H	-4.071276	2.819947	0.849928
H	-4.437622	3.201751	3.905326
H	-4.922417	4.379393	2.679026
H	-5.748032	2.841211	2.772483

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	C23	1.368024
O1	C17	1.355309
O2	N7	1.205676
O3	N7	1.203188
O4	N8	1.204398
O5	N8	1.206342
O6	C23	1.195313
N7	C19	1.462580
N8	C20	1.461537
C9	C15	1.528466
C9	C13	1.513706
C9	C10	1.533238
C9	H27	1.091164
C10	C11	1.526468
C10	H28	1.094127
C10	H29	1.094030
C11	H30	1.092840
C11	C12	1.527858
C11	H31	1.093624
C12	H33	1.094598
C12	C14	1.529002
C12	H32	1.093809
C13	C18	1.388714
C13	C17	1.394622
C14	H34	1.095178
C14	C16	1.524762
C14	H35	1.094162
C15	H38	1.089813
C15	H37	1.091327
C15	H36	1.090359
C16	H40	1.093267
C16	H39	1.094270
C16	C22	1.521901
C17	C19	1.399247
C18	C20	1.380686
C18	H41	1.081195
C19	C21	1.379166
C20	C21	1.380233
C21	H42	1.080045
C22	H45	1.091475
C22	H44	1.090177
C22	H43	1.091226
C23	C24	1.464045
C24	C25	1.332349
C24	H46	1.082930
C25	H47	1.085550
C25	C26	1.484840
C26	H48	1.088480
C26	H49	1.091785
C26	H50	1.091760

Total SCF energy

	Value	Units
Total Energy	-1261.15690149	Eh
Nuclear Repulsion	2512.88761721	Eh
Electronic Energy	-3774.04451871	Eh
One Electron Energy	-6713.07986152	Eh
Two Electron Energy	2939.03534282	Eh
Potential Energy	-2517.19505871	Eh
Kinetic Energy	1256.03815721	Eh
Virial Ratio	2.00407531
Dispersion correction	-0.027858221	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-25.56009	23.69858	-1.86151
y	-28.33161	27.61937	-0.71225
z	1.18230	0.71997	1.90226
μ [Debye]			7.00315

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1261.15690149	Eh
Final Single Point Energy	-1261.18475971
Nuclear Repulsion	2512.88761721	Eh
Dispersion correction	-0.027858221	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License