cinmethylin_CONF141_gas

Title:	cinmethylin_CONF141_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/375274
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_CONF141_gas
O	2.218441	0.343057	-1.055272
O	-0.324290	-0.754731	0.005896
C	2.507400	1.118513	0.097853
C	2.040932	-0.917302	-0.432247
C	0.936179	-0.625231	0.603135
C	1.282998	0.828332	0.992509
C	3.710403	0.370954	0.706484
C	3.359328	-1.085793	0.352323
C	2.704114	2.583462	-0.263844
C	1.746963	-2.003933	-1.433464
C	3.013011	3.414285	0.978846
C	3.770943	2.793456	-1.333894
C	-1.386150	-0.695722	0.907446
C	-2.702424	-0.775536	0.184468
C	-3.882871	-0.889263	0.929189
C	-2.767239	-0.719088	-1.201684
C	-5.097751	-0.953197	0.258157
C	-3.846244	-0.943280	2.429350
C	-3.989116	-0.783494	-1.855861
C	-5.158833	-0.903143	-1.126135
H	1.011335	-1.312447	1.458821
H	0.458190	1.496196	0.729342
H	1.489487	0.956264	2.055620
H	3.811306	0.542359	1.778604
H	4.647667	0.675537	0.239515
H	4.120659	-1.535520	-0.286683
H	3.250685	-1.732103	1.224723
H	1.749544	2.932424	-0.674921
H	1.606740	-2.957755	-0.924086
H	0.846532	-1.795078	-2.006895
H	2.580824	-2.114854	-2.127118
H	2.237502	3.324485	1.740617
H	3.961633	3.118058	1.431078
H	3.093658	4.471235	0.722733
H	4.765697	2.522729	-0.974921
H	3.811468	3.844636	-1.623000
H	3.565971	2.209519	-2.229327
H	-1.357467	0.234942	1.498311
H	-1.312925	-1.516133	1.640357
H	-1.857362	-0.622966	-1.776719
H	-6.012490	-1.044108	0.831822
H	-4.850721	-0.995421	2.846425
H	-3.298686	-1.816267	2.792310
H	-3.361712	-0.063443	2.858718
H	-4.022335	-0.738956	-2.936599
H	-6.115909	-0.955506	-1.628338

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	1.419340
O1	C4	1.417101
O2	C5	1.400802
O2	C13	1.394210
C3	C9	1.521708
C3	C7	1.541588
C3	C6	1.543948
C4	C10	1.506526
C4	C8	1.543408
C4	C5	1.542012
C5	C6	1.544261
C5	H21	1.100051
C6	H23	1.090509
C6	H22	1.093438
C7	H25	1.090548
C7	H24	1.090414
C7	C8	1.539739
C8	H26	1.090967
C8	H27	1.091147
C9	C11	1.526422
C9	C12	1.525526
C9	H28	1.096341
C10	H29	1.090369
C10	H31	1.090313
C10	H30	1.087759
C11	H34	1.090523
C11	H32	1.090767
C11	H33	1.091855
C12	H36	1.090965
C12	H35	1.091646
C12	H37	1.088483
C13	H38	1.102760
C13	C14	1.503877
C13	H39	1.102540
C14	C16	1.388814
C14	C15	1.400356
C15	C18	1.501580
C15	C17	1.389354
C16	C19	1.387472
C16	H40	1.080639
C17	C20	1.386543
C17	H41	1.083561
C18	H43	1.092550
C18	H42	1.088873
C18	H44	1.092356
C19	H45	1.082165
C19	C20	1.383855
C20	H46	1.082102

Total SCF energy

	Value	Units
Total Energy	-852.10396595	Eh
Nuclear Repulsion	1624.43387803	Eh
Electronic Energy	-2476.53784398	Eh
One Electron Energy	-4382.50505238	Eh
Two Electron Energy	1905.96720840	Eh
Potential Energy	-1700.18999113	Eh
Kinetic Energy	848.08602518	Eh
Virial Ratio	2.00473766
Dispersion correction	-0.021983078	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	13.92216	-13.65212	0.27004
y	6.82662	-6.85168	-0.02506
z	6.28250	-5.29470	0.98779
μ [Debye]			2.60368

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-852.10396595	Eh
Final Single Point Energy	-852.12594903
Nuclear Repulsion	1624.43387803	Eh
Dispersion correction	-0.021983078	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License