cinmethylin_CONF86_gas

Title:	cinmethylin_CONF86_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/375248
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_CONF86_gas
O	2.566263	-0.116502	-0.532387
O	-0.296136	-0.961539	-1.016679
C	2.188869	1.215449	-0.217667
C	1.738571	-0.801833	0.392828
C	0.324027	-0.273119	0.042147
C	0.662018	1.158334	-0.407316
C	2.467486	1.291666	1.298010
C	2.135677	-0.148612	1.732486
C	2.911663	2.211847	-1.112285
C	1.954345	-2.291061	0.314537
C	2.490855	3.641307	-0.783507
C	4.429488	2.067686	-1.059820
C	-1.228719	-1.947027	-0.646227
C	-2.438457	-1.403505	0.071325
C	-3.296330	-0.480715	-0.543142
C	-2.707079	-1.827039	1.367301
C	-4.397558	-0.021214	0.171205
C	-3.054061	0.014075	-1.939759
C	-3.809469	-1.362179	2.068387
C	-4.657919	-0.451124	1.464358
H	-0.321996	-0.276950	0.928212
H	0.404549	1.274395	-1.462990
H	0.121323	1.919424	0.155836
H	1.854367	2.043039	1.796297
H	3.510445	1.535448	1.502392
H	3.010872	-0.648443	2.150621
H	1.343586	-0.205284	2.481001
H	2.593214	1.994535	-2.138601
H	1.356098	-2.806153	1.067103
H	1.688580	-2.682561	-0.666532
H	3.000582	-2.532930	0.504318
H	1.413470	3.785396	-0.873085
H	2.781543	3.920762	0.231327
H	2.969416	4.348305	-1.462171
H	4.828277	2.324641	-0.076760
H	4.896504	2.741650	-1.779545
H	4.747036	1.053948	-1.297224
H	-0.771232	-2.729862	-0.027397
H	-1.528344	-2.429010	-1.581015
H	-2.037486	-2.539200	1.836359
H	-5.069981	0.687001	-0.298229
H	-2.849346	-0.802547	-2.633080
H	-3.921836	0.553387	-2.316443
H	-2.196301	0.683793	-1.986323
H	-3.999452	-1.707372	3.075982
H	-5.523729	-0.075239	1.993678

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	C4	1.418018
O1	C3	1.419707
O2	C13	1.406461
O2	C5	1.406996
C3	C7	1.542956
C3	C9	1.521703
C3	C6	1.539644
C4	C8	1.542425
C4	C10	1.506814
C4	C5	1.550307
C5	H21	1.096573
C5	C6	1.537957
C6	H22	1.092798
C6	H23	1.090298
C7	H25	1.090397
C7	C8	1.540541
C7	H24	1.090306
C8	H27	1.091281
C8	H26	1.091162
C9	H28	1.096339
C9	C12	1.525558
C9	C11	1.525952
C10	H30	1.089220
C10	H29	1.090676
C10	H31	1.090472
C11	H32	1.090662
C11	H33	1.092009
C11	H34	1.090620
C12	H36	1.091025
C12	H35	1.091543
C12	H37	1.088514
C13	H38	1.097759
C13	H39	1.093577
C13	C14	1.507900
C14	C16	1.389638
C14	C15	1.401805
C15	C18	1.501350
C15	C17	1.390732
C16	H40	1.084225
C16	C19	1.386680
C17	C20	1.387391
C17	H41	1.083554
C18	H44	1.089239
C18	H43	1.088936
C18	H42	1.090630
C19	C20	1.383741
C19	H45	1.081896
C20	H46	1.082172

Total SCF energy

	Value	Units
Total Energy	-852.10195226	Eh
Nuclear Repulsion	1661.76609783	Eh
Electronic Energy	-2513.86805009	Eh
One Electron Energy	-4457.23046830	Eh
Two Electron Energy	1943.36241822	Eh
Potential Energy	-1700.19588829	Eh
Kinetic Energy	848.09393603	Eh
Virial Ratio	2.00472591
Dispersion correction	-0.023892705	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	11.81965	-12.22871	-0.40906
y	8.88642	-8.71761	0.16881
z	-0.92616	1.48867	0.56251
μ [Debye]			1.81919

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-852.10195226	Eh
Final Single Point Energy	-852.12584496
Nuclear Repulsion	1661.76609783	Eh
Dispersion correction	-0.023892705	Eh

Report data

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