cinmethylin_CONF200_gas

Title:	cinmethylin_CONF200_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/375268
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_CONF200_gas
O	2.156545	0.099416	-1.030897
O	-0.507317	-0.329834	0.305338
C	2.486831	1.187044	-0.181054
C	1.885058	-0.877995	-0.041519
C	0.792346	-0.189670	0.816547
C	1.231548	1.280792	0.706614
C	3.623633	0.601542	0.682159
C	3.182660	-0.870167	0.791843
C	2.798874	2.434734	-0.993316
C	1.532705	-2.201174	-0.670659
C	3.156027	3.604051	-0.080997
C	3.891315	2.206552	-2.033826
C	-1.274695	-1.353150	0.889242
C	-2.680149	-1.261003	0.372194
C	-3.507387	-0.184303	0.718509
C	-3.164290	-2.254893	-0.467581
C	-4.799333	-0.149380	0.206857
C	-3.026928	0.921782	1.612933
C	-4.454829	-2.207452	-0.972457
C	-5.275168	-1.146224	-0.632536
H	0.828538	-0.552933	1.853636
H	0.448205	1.852334	0.203418
H	1.416528	1.744879	1.675802
H	3.710929	1.098869	1.648557
H	4.590129	0.687583	0.184626
H	3.919706	-1.540011	0.346261
H	3.026859	-1.202921	1.819652
H	1.878685	2.694090	-1.529787
H	1.383055	-2.964649	0.093529
H	0.627839	-2.129204	-1.272929
H	2.343572	-2.538255	-1.317028
H	2.367728	3.822444	0.640560
H	4.074523	3.410287	0.476924
H	3.319253	4.510170	-0.665520
H	4.857658	1.998748	-1.570855
H	4.017217	3.099458	-2.647769
H	3.651219	1.378075	-2.697358
H	-1.264426	-1.257786	1.986434
H	-0.869421	-2.347441	0.663006
H	-2.514626	-3.079325	-0.737323
H	-5.447318	0.678221	0.470077
H	-3.844323	1.586829	1.886744
H	-2.595255	0.538484	2.539359
H	-2.255689	1.518474	1.127033
H	-4.812190	-2.991438	-1.626709
H	-6.285945	-1.092284	-1.015368

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	C3	1.419245
O1	C4	1.417006
O2	C5	1.403604
O2	C13	1.406054
C3	C7	1.542812
C3	C9	1.521141
C3	C6	1.540285
C4	C10	1.506908
C4	C8	1.542182
C4	C5	1.550512
C5	H21	1.099465
C5	C6	1.538584
C6	H22	1.092471
C6	H23	1.090376
C7	H25	1.090439
C7	H24	1.090358
C7	C8	1.540265
C8	H27	1.091508
C8	H26	1.091087
C9	C12	1.525829
C9	H28	1.096273
C9	C11	1.525512
C10	H29	1.090538
C10	H31	1.090377
C10	H30	1.089354
C11	H34	1.090579
C11	H33	1.091996
C11	H32	1.090759
C12	H37	1.088253
C12	H36	1.090898
C12	H35	1.091487
C13	H38	1.101376
C13	H39	1.097290
C13	C14	1.500377
C14	C16	1.388320
C14	C15	1.401264
C15	C18	1.501419
C15	C17	1.390011
C16	C19	1.386593
C16	H40	1.083749
C17	H41	1.083556
C17	C20	1.387335
C18	H43	1.091570
C18	H42	1.088758
C18	H44	1.089472
C19	C20	1.383729
C19	H45	1.081844
C20	H46	1.082192

Total SCF energy

	Value	Units
Total Energy	-852.10194681	Eh
Nuclear Repulsion	1633.79440639	Eh
Electronic Energy	-2485.89635320	Eh
One Electron Energy	-4401.29972555	Eh
Two Electron Energy	1915.40337235	Eh
Potential Energy	-1700.19967114	Eh
Kinetic Energy	848.09772434	Eh
Virial Ratio	2.00472142
Dispersion correction	-0.022830461	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	15.58740	-15.33114	0.25626
y	8.38585	-8.43561	-0.04976
z	2.40041	-1.60918	0.79124
μ [Debye]			2.11779

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-852.10194681	Eh
Final Single Point Energy	-852.12477727
Nuclear Repulsion	1633.79440639	Eh
Dispersion correction	-0.022830461	Eh

Report data

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