meptyl-dinocap_CONF222_gas

Title:	meptyl-dinocap_CONF222_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/422142
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_CONF222_gas
O	-0.464489	0.622961	0.772345
O	1.839544	3.747275	-0.303244
O	0.331258	3.166708	1.101717
O	5.630453	0.802625	-0.503241
O	5.320362	-1.310569	-0.351012
O	-0.903903	1.546605	-1.225488
N	1.246388	2.931480	0.352638
N	4.938546	-0.167218	-0.323987
C	0.400456	-2.011943	0.587453
C	-0.206391	-2.359124	-0.786242
C	-1.495652	-3.173624	-0.714070
C	-2.699259	-2.353809	-0.262479
C	1.342656	-0.840939	0.431062
C	-3.981333	-3.172925	-0.179564
C	1.062479	-3.227000	1.229918
C	-5.206665	-2.367609	0.244116
C	0.850036	0.466745	0.482639
C	2.692465	-1.025657	0.177550
C	1.706705	1.546719	0.262186
C	3.521207	0.059552	-0.046892
C	3.044896	1.352809	-0.019487
C	-5.644009	-1.328453	-0.779712
C	-1.283416	1.235612	-0.135767
C	-2.623801	1.404900	0.429387
C	-3.576482	2.023207	-0.267432
C	-4.955041	2.277047	0.222238
H	-0.405418	-1.698779	1.254239
H	0.549243	-2.900969	-1.363774
H	-0.405123	-1.443759	-1.351633
H	-1.367160	-4.040284	-0.057644
H	-1.703745	-3.585141	-1.705708
H	-2.829655	-1.518222	-0.956884
H	-2.506330	-1.901431	0.716707
H	-4.176640	-3.643618	-1.149362
H	-3.830678	-3.994897	0.527085
H	1.533279	-2.973832	2.180083
H	0.319556	-3.997808	1.430995
H	1.818878	-3.679458	0.586558
H	-6.035835	-3.055232	0.428695
H	-5.005431	-1.877569	1.202092
H	3.103804	-2.023661	0.142116
H	3.695501	2.194907	-0.203811
H	-5.859111	-1.792064	-1.744103
H	-6.549130	-0.813159	-0.456152
H	-4.878020	-0.569645	-0.943896
H	-2.803518	1.035562	1.431374
H	-3.335883	2.384687	-1.262416
H	-5.690087	1.850246	-0.462364
H	-5.127406	1.862255	1.213785
H	-5.151713	3.350440	0.258530

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	1.355105
O1	C23	1.367717
O2	N7	1.203136
O3	N7	1.205784
O4	N8	1.204767
O5	N8	1.205722
O6	C23	1.195089
N7	C19	1.462066
N8	C20	1.461867
C9	C13	1.511109
C9	C15	1.525582
C9	H27	1.091837
C9	C10	1.541375
C10	H29	1.094100
C10	H28	1.094588
C10	C11	1.526700
C11	H30	1.094762
C11	C12	1.524697
C11	H31	1.093615
C12	H32	1.094261
C12	C14	1.523660
C12	H33	1.095752
C13	C17	1.398346
C13	C18	1.385775
C14	H34	1.095539
C14	H35	1.094389
C14	C16	1.526262
C15	H38	1.091224
C15	H36	1.090211
C15	H37	1.089271
C16	H40	1.094693
C16	H39	1.092894
C16	C22	1.522938
C17	C19	1.396003
C18	H41	1.080031
C18	C20	1.383787
C19	C21	1.381194
C20	C21	1.378455
C21	H42	1.079996
C22	H45	1.090635
C22	H44	1.090625
C22	H43	1.091446
C23	C24	1.464476
C24	H46	1.082907
C24	C25	1.332464
C25	H47	1.085610
C25	C26	1.484802
C26	H50	1.091865
C26	H49	1.088544
C26	H48	1.091390

Total SCF energy

	Value	Units
Total Energy	-1261.15713968	Eh
Nuclear Repulsion	2459.20086510	Eh
Electronic Energy	-3720.35800477	Eh
One Electron Energy	-6605.36488401	Eh
Two Electron Energy	2885.00687924	Eh
Potential Energy	-2517.19340784	Eh
Kinetic Energy	1256.03626817	Eh
Virial Ratio	2.00407701
Dispersion correction	-0.027337192	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-53.72401	51.22992	-2.49409
y	-30.95540	29.57515	-1.38025
z	-0.42911	1.08772	0.65861
μ [Debye]			7.43637

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1261.15713968	Eh
Final Single Point Energy	-1261.18447687
Nuclear Repulsion	2459.2008651	Eh
Dispersion correction	-0.027337192	Eh

Report data

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