cinmethylin_CONF81_gas

Title:	cinmethylin_CONF81_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/375250
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_CONF81_gas
O	2.181627	0.171452	-0.879483
O	-0.063559	-1.735266	-0.551527
C	1.784891	1.024395	0.184026
C	2.213064	-1.058112	-0.175337
C	0.785406	-1.151414	0.401727
C	0.495107	0.339667	0.684681
C	2.868846	0.753552	1.249452
C	3.154957	-0.738993	1.005104
C	1.652985	2.469776	-0.290660
C	2.653501	-2.195936	-1.059498
C	2.930148	2.969700	-0.966673
C	0.468497	2.684803	-1.233351
C	-1.277082	-2.234640	-0.055917
C	-2.272138	-1.176523	0.349280
C	-2.792355	-0.277662	-0.593104
C	-2.665314	-1.079350	1.677026
C	-3.688179	0.692707	-0.159560
C	-2.384181	-0.330146	-2.036894
C	-3.563900	-0.108906	2.096364
C	-4.073570	0.784115	1.170827
H	0.774482	-1.755141	1.320963
H	-0.372110	0.661060	0.114056
H	0.281072	0.546422	1.733973
H	2.513742	0.969683	2.257686
H	3.761750	1.356442	1.086758
H	4.192465	-0.901884	0.709380
H	2.967563	-1.369578	1.875770
H	1.484398	3.073859	0.608889
H	3.663650	-2.018719	-1.429820
H	2.663609	-3.130103	-0.496959
H	1.990275	-2.323757	-1.912028
H	3.809551	2.878906	-0.330308
H	3.128310	2.420115	-1.886510
H	2.830306	4.024587	-1.225067
H	-0.494247	2.534149	-0.745742
H	0.522548	2.011270	-2.089758
H	0.473024	3.705971	-1.616897
H	-1.099371	-2.904057	0.798971
H	-1.691782	-2.853403	-0.856721
H	-2.256794	-1.776793	2.399603
H	-4.095345	1.392524	-0.879750
H	-1.338350	-0.052464	-2.169968
H	-2.496325	-1.331568	-2.455642
H	-2.991621	0.345137	-2.637727
H	-3.858257	-0.050982	3.135923
H	-4.773020	1.550645	1.478045

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	1.417264
O1	C3	1.419846
O2	C13	1.402727
O2	C5	1.403680
C3	C6	1.543713
C3	C7	1.543842
C3	C9	1.527040
C4	C5	1.542697
C4	C8	1.543516
C4	C10	1.506774
C5	C6	1.545205
C5	H21	1.099818
C6	H22	1.086725
C6	H23	1.090675
C7	H24	1.090572
C7	H25	1.089598
C7	C8	1.539239
C8	H27	1.091244
C8	H26	1.091059
C9	H28	1.096598
C9	C11	1.529073
C9	C12	1.529024
C10	H29	1.090388
C10	H30	1.090514
C10	H31	1.087665
C11	H32	1.089290
C11	H33	1.089684
C11	H34	1.090652
C12	H35	1.089649
C12	H37	1.090831
C12	H36	1.090872
C13	C14	1.507956
C13	H38	1.100243
C13	H39	1.093678
C14	C16	1.388142
C14	C15	1.402378
C15	C18	1.501296
C15	C17	1.389992
C16	C19	1.387466
C16	H40	1.084174
C17	C20	1.388096
C17	H41	1.083606
C18	H42	1.090219
C18	H43	1.091225
C18	H44	1.089032
C19	H45	1.081982
C19	C20	1.383426
C20	H46	1.082211

Total SCF energy

	Value	Units
Total Energy	-852.09992202	Eh
Nuclear Repulsion	1705.15969376	Eh
Electronic Energy	-2557.25961578	Eh
One Electron Energy	-4544.20913502	Eh
Two Electron Energy	1986.94951924	Eh
Potential Energy	-1700.19760803	Eh
Kinetic Energy	848.09768601	Eh
Virial Ratio	2.00471907
Dispersion correction	-0.025581319	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	9.11694	-9.30662	-0.18968
y	6.68350	-6.72409	-0.04059
z	-3.11207	3.82122	0.70915
μ [Debye]			1.86875

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-852.09992202	Eh
Final Single Point Energy	-852.12550334
Nuclear Repulsion	1705.15969376	Eh
Dispersion correction	-0.025581319	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License