meptyl-dinocap_CONF585_gas

Title:	meptyl-dinocap_CONF585_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/422068
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_CONF585_gas
O	-1.222366	0.689969	0.588805
O	-0.542639	3.124219	-0.244579
O	0.532999	2.895490	-2.083942
O	4.522875	-1.481397	-0.364158
O	4.641339	0.359182	-1.452208
O	-0.636927	1.511727	2.594612
N	0.210389	2.537539	-0.978961
N	4.058569	-0.446381	-0.771794
C	-0.127568	-1.817589	1.510330
C	-0.077119	-3.200979	0.843361
C	-0.412244	-3.230485	-0.644734
C	-1.810990	-2.736660	-1.001867
C	0.645496	-0.789615	0.718181
C	-2.051735	-2.684162	-2.511202
C	0.385164	-1.888074	2.949334
C	-1.328650	-1.544086	-3.230596
C	0.076928	0.412398	0.302950
C	1.965069	-1.040690	0.365431
C	0.804658	1.293964	-0.496251
C	2.673391	-0.144745	-0.412547
C	2.100575	1.020977	-0.880958
C	-1.932216	-0.171512	-2.962158
C	-1.484925	1.322518	1.775779
C	-2.906410	1.667675	1.857428
C	-3.393839	2.258643	2.947082
C	-4.811472	2.660225	3.132168
H	-1.173617	-1.509727	1.546976
H	-0.766443	-3.852239	1.389562
H	0.915376	-3.639730	0.991498
H	-0.304455	-4.259997	-0.998939
H	0.337268	-2.656244	-1.196429
H	-1.995017	-1.748739	-0.570632
H	-2.547835	-3.400456	-0.539168
H	-1.748839	-3.640402	-2.948982
H	-3.125063	-2.594481	-2.704166
H	-0.205183	-2.601319	3.525945
H	1.424656	-2.218803	2.985424
H	0.324215	-0.919652	3.442812
H	-0.269089	-1.538137	-2.957828
H	-1.350582	-1.734119	-4.306529
H	2.441491	-1.955108	0.691435
H	2.647177	1.702141	-1.516489
H	-1.960645	0.066466	-1.898674
H	-1.363006	0.616796	-3.455656
H	-2.957892	-0.116287	-3.331422
H	-3.536303	1.438114	1.006850
H	-2.713876	2.471462	3.766093
H	-4.881196	3.735452	3.307865
H	-5.430069	2.412493	2.271518
H	-5.235501	2.175810	4.013926

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	1.370388
O1	C17	1.359016
O2	N7	1.204393
O3	N7	1.205483
O4	N8	1.205407
O5	N8	1.204789
O6	C23	1.193896
N7	C19	1.460357
N8	C20	1.462450
C9	C10	1.536607
C9	C15	1.529246
C9	C13	1.510582
C9	H27	1.091027
C10	H29	1.095214
C10	C11	1.525649
C10	H28	1.094369
C11	H31	1.093567
C11	H30	1.094063
C11	C12	1.525745
C12	C14	1.529316
C12	H32	1.093534
C12	H33	1.094375
C13	C18	1.388792
C13	C17	1.393026
C14	H34	1.094437
C14	H35	1.094217
C14	C16	1.529756
C15	H37	1.091434
C15	H36	1.090737
C15	H38	1.088612
C16	H40	1.092806
C16	C22	1.523256
C16	H39	1.094124
C17	C19	1.394802
C18	C20	1.381914
C18	H41	1.081396
C19	C21	1.379102
C20	C21	1.380737
C21	H42	1.080119
C22	H43	1.090156
C22	H45	1.091520
C22	H44	1.090399
C23	C24	1.465066
C24	H46	1.083026
C24	C25	1.331982
C25	C26	1.484994
C25	H47	1.085551
C26	H48	1.091716
C26	H50	1.091767
C26	H49	1.088463

Total SCF energy

	Value	Units
Total Energy	-1261.15658938	Eh
Nuclear Repulsion	2527.93832826	Eh
Electronic Energy	-3789.09491764	Eh
One Electron Energy	-6742.99817323	Eh
Two Electron Energy	2953.90325559	Eh
Potential Energy	-2517.19341375	Eh
Kinetic Energy	1256.03682437	Eh
Virial Ratio	2.00407613
Dispersion correction	-0.028697726	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-31.42316	29.22312	-2.20004
y	-23.14116	22.19566	-0.94550
z	1.47808	-0.42812	1.04996
μ [Debye]			6.64600

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1261.15658938	Eh
Final Single Point Energy	-1261.1852871
Nuclear Repulsion	2527.93832826	Eh
Dispersion correction	-0.028697726	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License