cinmethylin_CONF79_gas

Title:	cinmethylin_CONF79_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/375251
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_CONF79_gas
O	2.088624	-0.019177	-0.881542
O	-0.769183	0.923172	-0.601939
C	2.579276	0.938351	0.044772
C	1.082692	-0.609978	-0.073515
C	0.224244	0.606655	0.344301
C	1.299011	1.710654	0.417008
C	2.960408	0.056813	1.252394
C	1.881551	-1.037498	1.175724
C	3.724896	1.741331	-0.553976
C	0.369525	-1.725214	-0.789791
C	3.352423	2.436022	-1.860022
C	4.271827	2.746762	0.455640
C	-2.071657	1.066243	-0.084251
C	-2.707311	-0.248934	0.286396
C	-3.158690	-1.132203	-0.703506
C	-2.799479	-0.618013	1.622754
C	-3.673599	-2.362968	-0.314240
C	-3.110759	-0.764045	-2.158552
C	-3.314125	-1.850070	1.999696
C	-3.748881	-2.728119	1.022632
H	-0.231599	0.418441	1.322515
H	1.069804	2.479342	-0.322178
H	1.358035	2.192941	1.393721
H	2.953338	0.605040	2.195023
H	3.962249	-0.358503	1.123597
H	2.323650	-2.022455	1.019290
H	1.260164	-1.104199	2.070356
H	4.521092	1.020905	-0.776439
H	-0.416033	-2.139731	-0.157466
H	-0.089911	-1.378978	-1.713306
H	1.066518	-2.527588	-1.033880
H	2.603661	3.215413	-1.707101
H	4.230565	2.917590	-2.293215
H	2.960043	1.733776	-2.593319
H	5.132722	3.274511	0.043529
H	4.596869	2.269169	1.380728
H	3.524178	3.499759	0.713386
H	-2.649855	1.568613	-0.862963
H	-2.077512	1.733242	0.788879
H	-2.464089	0.075229	2.386089
H	-4.023168	-3.052115	-1.073732
H	-3.354021	-1.619145	-2.787601
H	-3.831690	0.023073	-2.391657
H	-2.129113	-0.398057	-2.455964
H	-3.373639	-2.118713	3.046098
H	-4.150992	-3.694940	1.296074

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	1.419738
O1	C4	1.419103
O2	C13	1.408868
O2	C5	1.407995
C3	C6	1.540808
C3	C7	1.542959
C3	C9	1.521749
C4	C8	1.543226
C4	C5	1.546512
C4	C10	1.505128
C5	H21	1.095500
C5	C6	1.542473
C6	H23	1.090895
C6	H22	1.090786
C7	H24	1.090483
C7	H25	1.092136
C7	C8	1.538612
C8	H26	1.090900
C8	H27	1.091301
C9	C11	1.525480
C9	C12	1.526221
C9	H28	1.096554
C10	H31	1.090497
C10	H30	1.088044
C10	H29	1.090303
C11	H34	1.088502
C11	H33	1.091191
C11	H32	1.091549
C12	H35	1.090640
C12	H36	1.090658
C12	H37	1.091978
C13	C14	1.507025
C13	H38	1.092282
C13	H39	1.098762
C14	C16	1.389448
C14	C15	1.401361
C15	C18	1.501665
C15	C17	1.389763
C16	H40	1.084321
C16	C19	1.387411
C17	C20	1.387887
C17	H41	1.083490
C18	H44	1.089050
C18	H43	1.092536
C18	H42	1.089071
C19	H45	1.081974
C19	C20	1.383704
C20	H46	1.082223

Total SCF energy

	Value	Units
Total Energy	-852.10122140	Eh
Nuclear Repulsion	1676.73649613	Eh
Electronic Energy	-2528.83771752	Eh
One Electron Energy	-4487.30825887	Eh
Two Electron Energy	1958.47054134	Eh
Potential Energy	-1700.19535321	Eh
Kinetic Energy	848.09413182	Eh
Virial Ratio	2.00472482
Dispersion correction	-0.024915417	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	12.01117	-12.28890	-0.27774
y	6.23333	-6.23137	0.00196
z	-1.31575	2.01521	0.69946
μ [Debye]			1.91292

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-852.1012214	Eh
Final Single Point Energy	-852.12613681
Nuclear Repulsion	1676.73649613	Eh
Dispersion correction	-0.024915417	Eh

Report data

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