cinmethylin_CONF113_gas

Title:	cinmethylin_CONF113_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/375283
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_CONF113_gas
O	2.023666	0.076372	-1.079195
O	-0.379438	-0.761687	0.441520
C	2.405338	1.091329	-0.164676
C	1.931421	-1.010705	-0.172719
C	0.924167	-0.487525	0.871134
C	1.273693	1.017050	0.881788
C	3.673774	0.498474	0.481031
C	3.322604	-1.000544	0.494417
C	2.542947	2.434564	-0.865299
C	1.560414	-2.293891	-0.870000
C	2.965851	3.519157	0.121541
C	3.490992	2.386966	-2.059048
C	-1.371129	-0.436203	1.379591
C	-2.715415	-0.787104	0.812184
C	-3.248068	-0.074495	-0.270272
C	-3.434240	-1.840328	1.361255
C	-4.493442	-0.449037	-0.761355
C	-2.504837	1.068324	-0.899724
C	-4.676618	-2.202651	0.862741
C	-5.206574	-1.501856	-0.206143
H	1.096205	-0.955647	1.852286
H	0.417084	1.608363	0.546336
H	1.569020	1.387471	1.864011
H	3.867232	0.905795	1.473793
H	4.558602	0.690579	-0.126954
H	4.028087	-1.580296	-0.102540
H	3.313547	-1.437106	1.494362
H	1.546450	2.691952	-1.243907
H	0.601636	-2.215801	-1.377567
H	2.322352	-2.559752	-1.603225
H	1.492773	-3.108424	-0.148329
H	3.004232	4.491835	-0.370089
H	2.275076	3.607869	0.961194
H	3.960356	3.323603	0.527641
H	4.520485	2.192375	-1.752645
H	3.487930	3.345506	-2.579931
H	3.202492	1.618245	-2.773478
H	-1.336857	0.632871	1.638581
H	-1.209017	-0.984814	2.319386
H	-3.011322	-2.391026	2.193185
H	-4.914638	0.096764	-1.597165
H	-2.258606	1.840098	-0.166456
H	-1.565783	0.738721	-1.343868
H	-3.101298	1.541267	-1.678595
H	-5.220971	-3.026846	1.304175
H	-6.173860	-1.770364	-0.610507

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	1.418505
O1	C4	1.418430
O2	C5	1.399685
O2	C13	1.403342
C3	C7	1.541864
C3	C9	1.521213
C3	C6	1.543122
C4	C10	1.506789
C4	C8	1.542908
C4	C5	1.542046
C5	C6	1.544677
C5	H21	1.100634
C6	H22	1.093599
C6	H23	1.090501
C7	H25	1.090629
C7	H24	1.090373
C7	C8	1.539661
C8	H27	1.091127
C8	H26	1.090952
C9	C11	1.526120
C9	H28	1.096631
C9	C12	1.525153
C10	H31	1.090343
C10	H30	1.090344
C10	H29	1.087648
C11	H32	1.090539
C11	H33	1.090897
C11	H34	1.091879
C12	H36	1.090930
C12	H35	1.091606
C12	H37	1.088382
C13	H38	1.100532
C13	H39	1.100213
C13	C14	1.500729
C14	C16	1.388333
C14	C15	1.401157
C15	C17	1.390108
C15	C18	1.501545
C16	C19	1.386830
C16	H40	1.083621
C17	H41	1.083459
C17	C20	1.387532
C18	H44	1.089073
C18	H43	1.089828
C18	H42	1.092679
C19	H45	1.081888
C19	C20	1.383647
C20	H46	1.082243

Total SCF energy

	Value	Units
Total Energy	-852.10375863	Eh
Nuclear Repulsion	1645.08098114	Eh
Electronic Energy	-2497.18473976	Eh
One Electron Energy	-4423.87676011	Eh
Two Electron Energy	1926.69202034	Eh
Potential Energy	-1700.19944166	Eh
Kinetic Energy	848.09568303	Eh
Virial Ratio	2.00472597
Dispersion correction	-0.023034506	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	15.46294	-15.15860	0.30434
y	10.10324	-9.85389	0.24935
z	-1.26988	1.97643	0.70655
μ [Debye]			2.05557

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-852.10375863	Eh
Final Single Point Energy	-852.12679313
Nuclear Repulsion	1645.08098114	Eh
Dispersion correction	-0.023034506	Eh

Report data

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