meptyl-dinocap_CONF205_gas

Title:	meptyl-dinocap_CONF205_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/422148
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_CONF205_gas
O	-1.133754	0.633539	0.760378
O	-0.925146	2.551400	-1.108796
O	1.030021	3.426763	-1.137025
O	4.452974	-1.663062	-0.665918
O	4.577252	0.211454	-1.693741
O	-0.444188	2.390580	1.974615
N	0.267259	2.519369	-0.931788
N	4.006477	-0.595810	-1.005344
C	-0.048048	-1.846472	1.567398
C	-0.058746	-3.258337	0.966643
C	-0.547808	-3.346962	-0.476247
C	-1.951673	-2.796034	-0.696377
C	0.685246	-0.857892	0.689729
C	-2.481633	-3.011314	-2.112464
C	0.558083	-1.850459	2.971761
C	-1.629625	-2.400968	-3.224562
C	0.124010	0.367105	0.330261
C	1.962704	-1.155572	0.234793
C	0.844501	1.258142	-0.470688
C	2.662383	-0.253985	-0.543054
C	2.121358	0.964786	-0.900600
C	-1.391896	-0.904366	-3.074207
C	-1.342984	1.712969	1.574046
C	-2.771812	1.854095	1.861705
C	-3.207688	2.839384	2.645267
C	-4.632297	3.083253	2.985734
H	-1.084708	-1.522184	1.659838
H	-0.695227	-3.878201	1.605700
H	0.940582	-3.700852	1.036697
H	-0.522052	-4.396843	-0.783778
H	0.159619	-2.832360	-1.133026
H	-1.980905	-1.728674	-0.460822
H	-2.638356	-3.272560	0.011281
H	-2.587630	-4.084910	-2.296746
H	-3.491781	-2.594809	-2.172373
H	0.523939	-0.860006	3.425889
H	0.011029	-2.535672	3.620572
H	1.600897	-2.171966	2.956108
H	-0.668150	-2.918143	-3.286102
H	-2.124926	-2.592459	-4.179846
H	2.416741	-2.101254	0.496677
H	2.673062	1.668424	-1.506438
H	-0.780525	-0.673362	-2.200951
H	-0.873773	-0.499040	-3.943369
H	-2.329923	-0.357164	-2.966437
H	-3.454309	1.146628	1.407298
H	-2.479172	3.525229	3.066284
H	-4.937552	4.076675	2.651351
H	-5.299291	2.350049	2.536013
H	-4.776648	3.064739	4.067583

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	1.367846
O1	C17	1.355713
O2	N7	1.205897
O3	N7	1.203034
O4	N8	1.205652
O5	N8	1.204720
O6	C23	1.194758
N7	C19	1.461682
N8	C20	1.461898
C9	C10	1.534400
C9	C15	1.529590
C9	C13	1.511725
C9	H27	1.090125
C10	H29	1.095164
C10	C11	1.526096
C10	H28	1.094410
C11	H31	1.093904
C11	H30	1.094298
C11	C12	1.524079
C12	C14	1.527254
C12	H32	1.093434
C12	H33	1.095167
C13	C17	1.394568
C13	C18	1.388337
C14	C16	1.528137
C14	H35	1.094287
C14	H34	1.094442
C15	H36	1.090135
C15	H38	1.091363
C15	H37	1.090752
C16	H39	1.093477
C16	C22	1.522806
C16	H40	1.092959
C17	C19	1.398061
C18	H41	1.081225
C18	C20	1.381107
C19	C21	1.378857
C20	C21	1.380561
C21	H42	1.080057
C22	H44	1.090038
C22	H43	1.090740
C22	H45	1.091302
C23	C24	1.464313
C24	H46	1.082958
C24	C25	1.332198
C25	C26	1.484891
C25	H47	1.085529
C26	H49	1.088448
C26	H48	1.091733
C26	H50	1.091594

Total SCF energy

	Value	Units
Total Energy	-1261.15668137	Eh
Nuclear Repulsion	2514.35346087	Eh
Electronic Energy	-3775.51014224	Eh
One Electron Energy	-6715.85566737	Eh
Two Electron Energy	2940.34552513	Eh
Potential Energy	-2517.19774214	Eh
Kinetic Energy	1256.04106077	Eh
Virial Ratio	2.00407281
Dispersion correction	-0.027782584	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-31.17417	28.90198	-2.27219
y	-25.43338	24.36364	-1.06974
z	3.43804	-2.13789	1.30015
μ [Debye]			7.18821

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1261.15668137	Eh
Final Single Point Energy	-1261.18446396
Nuclear Repulsion	2514.35346087	Eh
Dispersion correction	-0.027782584	Eh

Report data

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