meptyl-dinocap_CONF217_gas

Title:	meptyl-dinocap_CONF217_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/422144
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_CONF217_gas
O	-0.839688	0.951398	0.874414
O	1.622922	3.641452	-0.814321
O	-0.409450	2.966794	-0.856198
O	4.843633	0.137429	-1.547201
O	4.522156	-1.777846	-0.645178
O	-0.043664	2.594704	2.180954
N	0.770855	2.804525	-0.670536
N	4.188374	-0.650966	-0.914365
C	0.010677	-1.658585	1.560655
C	-0.516282	-2.784428	0.662401
C	-1.423121	-2.311092	-0.465211
C	-1.968637	-3.457338	-1.307160
C	0.847582	-0.684379	0.761308
C	-2.894356	-2.988912	-2.422049
C	0.789517	-2.216445	2.751658
C	-3.430531	-4.127027	-3.280876
C	0.400163	0.601636	0.455471
C	2.090197	-1.080007	0.286256
C	1.214389	1.466040	-0.283436
C	2.879571	-0.207723	-0.437828
C	2.463630	1.077346	-0.720765
C	-4.359941	-3.646338	-4.385756
C	-0.982742	2.015571	1.722975
C	-2.403498	2.274471	1.964970
C	-2.781030	3.272168	2.762769
C	-4.190908	3.634187	3.056364
H	-0.854804	-1.126969	1.958950
H	-1.063375	-3.491959	1.293531
H	0.328031	-3.347074	0.247811
H	-0.880815	-1.618341	-1.116371
H	-2.256149	-1.737944	-0.045006
H	-2.504164	-4.162771	-0.662640
H	-1.133830	-4.019879	-1.738897
H	-3.734219	-2.435445	-1.987949
H	-2.363480	-2.273554	-3.059371
H	1.181999	-1.419303	3.382542
H	0.137139	-2.837756	3.365637
H	1.628238	-2.841925	2.442198
H	-2.591502	-4.674950	-3.720057
H	-3.957280	-4.844781	-2.644711
H	2.450953	-2.077865	0.492885
H	3.088797	1.760443	-1.276651
H	-3.851204	-2.951791	-5.056115
H	-4.728498	-4.475438	-4.989865
H	-5.227680	-3.127278	-3.975326
H	-3.127838	1.645477	1.462375
H	-2.011739	3.877906	3.231447
H	-4.379354	3.603403	4.130888
H	-4.393416	4.658308	2.737485
H	-4.901886	2.974744	2.562144

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	1.354650
O1	C23	1.368570
O2	N7	1.202971
O3	N7	1.205787
O4	N8	1.204746
O5	N8	1.205708
O6	C23	1.194574
N7	C19	1.462228
N8	C20	1.461683
C9	C15	1.528492
C9	H27	1.091014
C9	C10	1.533645
C9	C13	1.512760
C10	H29	1.096047
C10	H28	1.094640
C10	C11	1.522469
C11	H30	1.094536
C11	H31	1.094992
C11	C12	1.523268
C12	H33	1.095332
C12	C14	1.522943
C12	H32	1.095368
C13	C18	1.387908
C13	C17	1.395548
C14	H34	1.095508
C14	C16	1.523277
C14	H35	1.095329
C15	H36	1.089721
C15	H38	1.091075
C15	H37	1.090227
C16	H40	1.094231
C16	H39	1.094107
C16	C22	1.521718
C17	C19	1.398621
C18	H41	1.081000
C18	C20	1.381408
C19	C21	1.379472
C20	C21	1.380023
C21	H42	1.080030
C22	H43	1.091142
C22	H45	1.091259
C22	H44	1.090041
C23	C24	1.464288
C24	H46	1.083007
C24	C25	1.332071
C25	C26	1.484928
C25	H47	1.085535
C26	H50	1.088397
C26	H49	1.091566
C26	H48	1.091358

Total SCF energy

	Value	Units
Total Energy	-1261.15985017	Eh
Nuclear Repulsion	2397.96779030	Eh
Electronic Energy	-3659.12764048	Eh
One Electron Energy	-6483.08315058	Eh
Two Electron Energy	2823.95551010	Eh
Potential Energy	-2517.20387755	Eh
Kinetic Energy	1256.04402737	Eh
Virial Ratio	2.00407296
Dispersion correction	-0.023263020	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-42.67216	40.27504	-2.39712
y	-32.72015	31.75929	-0.96086
z	-2.43639	3.64064	1.20425
μ [Debye]			7.24285

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1261.15985017	Eh
Final Single Point Energy	-1261.18311319
Nuclear Repulsion	2397.9677903	Eh
Dispersion correction	-0.023263020	Eh

Report data

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