cinmethylin_CONF72_gas

Title:	cinmethylin_CONF72_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/375255
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_CONF72_gas
O	2.692267	-0.356879	-0.263412
O	-0.183324	-0.967641	-0.925942
C	2.470426	1.035744	-0.112228
C	1.682508	-0.834362	0.610248
C	0.404821	-0.161362	0.064536
C	0.979419	1.162896	-0.485856
C	2.586568	1.224979	1.415774
C	2.030395	-0.114914	1.928860
C	3.467849	1.840090	-0.932823
C	1.667371	-2.339255	0.680124
C	3.483526	1.455132	-2.408539
C	3.228557	3.337413	-0.762562
C	-1.463229	-0.548612	-1.310274
C	-2.524437	-0.812314	-0.263723
C	-3.638836	0.022919	-0.130295
C	-2.404465	-1.927784	0.559397
C	-4.595453	-0.283711	0.833647
C	-3.824702	1.233770	-1.001517
C	-3.363184	-2.218999	1.515957
C	-4.465345	-1.391314	1.655484
H	-0.312551	0.011471	0.876736
H	0.854256	1.198602	-1.570408
H	0.507005	2.050931	-0.064400
H	2.028181	2.088923	1.777380
H	3.629456	1.364690	1.708016
H	2.788818	-0.678235	2.474582
H	1.169610	-0.006445	2.590177
H	4.458066	1.609947	-0.521613
H	1.504125	-2.786744	-0.298161
H	2.612200	-2.711223	1.077710
H	0.870829	-2.675690	1.345227
H	4.277122	1.993685	-2.928915
H	3.657030	0.389382	-2.546108
H	2.545487	1.709706	-2.905522
H	3.991120	3.910605	-1.291027
H	3.259737	3.643806	0.283737
H	2.260238	3.636254	-1.169057
H	-1.705016	-1.104793	-2.221267
H	-1.460766	0.512596	-1.591998
H	-1.543772	-2.575242	0.450070
H	-5.458480	0.362350	0.942814
H	-3.863332	0.975640	-2.061274
H	-4.754128	1.748264	-0.761798
H	-3.014228	1.954982	-0.876573
H	-3.249552	-3.090543	2.147302
H	-5.221597	-1.605852	2.399144

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	1.418263
O1	C4	1.418057
O2	C13	1.400519
O2	C5	1.406075
C3	C6	1.542358
C3	C7	1.544050
C3	C9	1.521579
C4	C10	1.506590
C4	C8	1.541872
C4	C5	1.543766
C5	C6	1.544912
C5	H21	1.097343
C6	H23	1.090599
C6	H22	1.092334
C7	H25	1.092035
C7	C8	1.538798
C7	H24	1.090392
C8	H27	1.090897
C8	H26	1.091031
C9	H28	1.096626
C9	C12	1.525852
C9	C11	1.525181
C10	H30	1.090475
C10	H29	1.088089
C10	H31	1.090885
C11	H32	1.091158
C11	H34	1.091658
C11	H33	1.088509
C12	H36	1.090683
C12	H37	1.091873
C12	H35	1.090563
C13	C14	1.513595
C13	H38	1.094398
C13	H39	1.097969
C14	C16	1.391472
C14	C15	1.399036
C15	C17	1.392236
C15	C18	1.503241
C16	C19	1.385264
C16	H40	1.082565
C17	H41	1.083572
C17	C20	1.385326
C18	H43	1.089037
C18	H44	1.092074
C18	H42	1.091425
C19	H45	1.082173
C19	C20	1.385384
C20	H46	1.082115

Total SCF energy

	Value	Units
Total Energy	-852.10243635	Eh
Nuclear Repulsion	1656.90425522	Eh
Electronic Energy	-2509.00669157	Eh
One Electron Energy	-4447.45001839	Eh
Two Electron Energy	1938.44332682	Eh
Potential Energy	-1700.18850098	Eh
Kinetic Energy	848.08606464	Eh
Virial Ratio	2.00473581
Dispersion correction	-0.023459127	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	9.37820	-9.85300	-0.47480
y	11.25886	-10.57962	0.67923
z	-2.62905	2.96611	0.33706
μ [Debye]			2.27403

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-852.10243635	Eh
Final Single Point Energy	-852.12589547
Nuclear Repulsion	1656.90425522	Eh
Dispersion correction	-0.023459127	Eh

Report data

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