meptyl-dinocap_CONF660_gas

Title:	meptyl-dinocap_CONF660_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/422056
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_CONF660_gas
O	-0.491456	0.869996	1.157002
O	0.545404	3.327660	1.243762
O	1.852632	3.773110	-0.392100
O	5.219858	0.482921	-1.295896
O	4.738547	-1.592812	-1.084498
O	-1.287067	1.745558	-0.749604
N	1.299876	3.011736	0.358351
N	4.482026	-0.418579	-0.988971
C	0.056435	-1.837421	0.803982
C	0.152149	-3.067010	-0.104605
C	-1.029593	-4.029212	0.023672
C	-2.403399	-3.413740	-0.238038
C	1.037580	-0.754361	0.417226
C	-2.540739	-2.766898	-1.612297
C	0.235026	-2.198402	2.280356
C	-3.937260	-2.223869	-1.905563
C	0.707314	0.592669	0.588312
C	2.291066	-1.064955	-0.087035
C	1.603638	1.589770	0.198658
C	3.169887	-0.060886	-0.452089
C	2.837485	1.271998	-0.334561
C	-4.301274	-0.998368	-1.077607
C	-1.449820	1.494422	0.407584
C	-2.640439	1.743888	1.222331
C	-3.730999	2.279647	0.676262
C	-4.992538	2.562903	1.405996
H	-0.946537	-1.423720	0.683822
H	1.068826	-3.624578	0.112440
H	0.237521	-2.739793	-1.144398
H	-1.027473	-4.492257	1.014105
H	-0.868763	-4.849171	-0.682233
H	-2.643798	-2.689844	0.546432
H	-3.155820	-4.202472	-0.141358
H	-1.820577	-1.948692	-1.721399
H	-2.272900	-3.505405	-2.374725
H	-0.509806	-2.928167	2.598056
H	1.221844	-2.628940	2.459558
H	0.130228	-1.324561	2.922728
H	-3.998383	-1.963546	-2.965030
H	-4.677459	-3.013929	-1.746143
H	2.581763	-2.097621	-0.214330
H	3.520312	2.049575	-0.643663
H	-5.288917	-0.620709	-1.344829
H	-4.316390	-1.210877	-0.007870
H	-3.585045	-0.191618	-1.243363
H	-2.602901	1.479681	2.271833
H	-3.710712	2.528913	-0.380084
H	-5.823903	2.019784	0.952027
H	-4.935395	2.289085	2.457894
H	-5.242759	3.623303	1.338615

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	1.355496
O1	C23	1.367478
O2	N7	1.205400
O3	N7	1.203498
O4	N8	1.204700
O5	N8	1.205716
O6	C23	1.195258
N7	C19	1.462792
N8	C20	1.462154
C9	H27	1.091577
C9	C13	1.511703
C9	C15	1.530321
C9	C10	1.531855
C10	H28	1.094663
C10	H29	1.093402
C10	C11	1.529314
C11	C12	1.527953
C11	H30	1.093331
C11	H31	1.093847
C12	H32	1.094171
C12	H33	1.094341
C12	C14	1.525075
C13	C17	1.397439
C13	C18	1.386353
C14	H34	1.095444
C14	H35	1.094727
C14	C16	1.526812
C15	H38	1.089597
C15	H37	1.091461
C15	H36	1.090076
C16	C22	1.523112
C16	H39	1.092691
C16	H40	1.094305
C17	C19	1.396223
C18	H41	1.080328
C18	C20	1.383382
C19	C21	1.381188
C20	C21	1.378725
C21	H42	1.080011
C22	H45	1.091469
C22	H43	1.090629
C22	H44	1.090746
C23	C24	1.464111
C24	H46	1.082898
C24	C25	1.332122
C25	H47	1.085547
C25	C26	1.484664
C26	H48	1.091895
C26	H49	1.088454
C26	H50	1.091604

Total SCF energy

	Value	Units
Total Energy	-1261.15595557	Eh
Nuclear Repulsion	2473.96403856	Eh
Electronic Energy	-3735.11999412	Eh
One Electron Energy	-6634.97596031	Eh
Two Electron Energy	2899.85596619	Eh
Potential Energy	-2517.19277678	Eh
Kinetic Energy	1256.03682122	Eh
Virial Ratio	2.00407562
Dispersion correction	-0.027012479	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-46.82155	44.41873	-2.40282
y	-30.09998	28.84716	-1.25282
z	2.39850	-1.32675	1.07175
μ [Debye]			7.40695

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1261.15595557	Eh
Final Single Point Energy	-1261.18296805
Nuclear Repulsion	2473.96403856	Eh
Dispersion correction	-0.027012479	Eh

Report data

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