cinmethylin_CONF103_gas

Title:	cinmethylin_CONF103_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/375288
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C18H26O2
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

46
cinmethylin_CONF103_gas
O	2.352564	0.153159	-0.937027
O	0.006248	-1.665923	-0.911744
C	1.899433	0.959701	0.140116
C	2.273875	-1.114037	-0.308697
C	0.797371	-1.173978	0.138340
C	0.545685	0.309984	0.490470
C	2.897605	0.591439	1.254818
C	3.125552	-0.903028	0.962866
C	1.868505	2.427720	-0.257696
C	2.743257	-2.220935	-1.217099
C	1.041574	2.685444	-1.514806
C	1.377763	3.293245	0.899238
C	-1.271024	-2.117405	-0.542062
C	-2.248870	-0.999523	-0.262625
C	-2.813750	-0.782352	0.997078
C	-2.553673	-0.132309	-1.308578
C	-3.670606	0.304024	1.165652
C	-2.518862	-1.675642	2.171353
C	-3.401041	0.946068	-1.126959
C	-3.963253	1.165144	0.121858
H	0.686222	-1.828706	1.015557
H	-0.254179	0.712912	-0.127927
H	0.257644	0.460018	1.531863
H	2.506384	0.781658	2.254549
H	3.820963	1.165087	1.149358
H	4.174754	-1.113028	0.750308
H	2.828274	-1.558655	1.783110
H	2.904647	2.712555	-0.476547
H	2.675874	-3.182051	-0.706445
H	2.146091	-2.279340	-2.124199
H	3.785210	-2.064990	-1.497282
H	1.359994	2.055702	-2.343310
H	-0.021539	2.504504	-1.345975
H	1.144371	3.726053	-1.825373
H	1.987729	3.171275	1.795336
H	0.344915	3.056459	1.162642
H	1.407947	4.349141	0.627922
H	-1.206147	-2.804493	0.311169
H	-1.632386	-2.706327	-1.388913
H	-2.100381	-0.299703	-2.278570
H	-4.113244	0.478996	2.139074
H	-2.839566	-2.704003	1.998159
H	-1.453068	-1.705755	2.404825
H	-3.034493	-1.324643	3.064170
H	-3.621930	1.610052	-1.952330
H	-4.629748	2.002380	0.282984

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	C4	1.416607
O1	C3	1.419885
O2	C13	1.404252
O2	C5	1.403767
C3	C9	1.521279
C3	C7	1.540949
C3	C6	1.541919
C4	C5	1.543858
C4	C8	1.544911
C4	C10	1.506896
C5	H21	1.100242
C5	C6	1.545796
C6	H23	1.090861
C6	H22	1.088370
C7	H24	1.090275
C7	C8	1.539684
C7	H25	1.092146
C8	H26	1.090920
C8	H27	1.091339
C9	H28	1.096639
C9	C11	1.526618
C9	C12	1.525928
C10	H29	1.090437
C10	H31	1.090178
C10	H30	1.087589
C11	H32	1.088295
C11	H34	1.090819
C11	H33	1.091537
C12	H35	1.090838
C12	H37	1.090614
C12	H36	1.091890
C13	H38	1.097407
C13	H39	1.092963
C13	C14	1.511267
C14	C16	1.392474
C14	C15	1.397535
C15	C18	1.504609
C15	C17	1.393855
C16	C19	1.383443
C16	H40	1.083688
C17	H41	1.083556
C17	C20	1.384441
C18	H43	1.091482
C18	H44	1.089127
C18	H42	1.091042
C19	H45	1.082083
C19	C20	1.386946
C20	H46	1.082193

Total SCF energy

	Value	Units
Total Energy	-852.09991925	Eh
Nuclear Repulsion	1701.68254839	Eh
Electronic Energy	-2553.78246764	Eh
One Electron Energy	-4537.19827965	Eh
Two Electron Energy	1983.41581201	Eh
Potential Energy	-1700.19505762	Eh
Kinetic Energy	848.09513836	Eh
Virial Ratio	2.00472209
Dispersion correction	-0.025177839	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	6.85833	-7.16629	-0.30795
y	4.88508	-5.04197	-0.15689
z	5.94149	-5.04907	0.89242
μ [Debye]			2.43253

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-852.09991925	Eh
Final Single Point Energy	-852.12509709
Nuclear Repulsion	1701.68254839	Eh
Dispersion correction	-0.025177839	Eh

Report data

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