cinmethylin_CONF99_gas

Title:	cinmethylin_CONF99_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/375241
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_CONF99_gas
O	1.848190	0.237489	-0.976191
O	-0.910052	1.102043	-0.162315
C	2.482114	1.090435	-0.035685
C	0.995490	-0.472330	-0.091711
C	0.199079	0.667264	0.587923
C	1.274359	1.771410	0.637824
C	3.070571	0.086754	0.976663
C	1.990030	-1.010288	0.961281
C	3.448562	2.039437	-0.728528
C	0.203155	-1.528607	-0.814389
C	4.120058	2.966155	0.280777
C	4.489308	1.313286	-1.574670
C	-2.159936	1.023997	0.480694
C	-2.743785	-0.363636	0.480476
C	-3.247731	-0.924830	-0.700457
C	-2.738480	-1.116692	1.647649
C	-3.715988	-2.232373	-0.669144
C	-3.288476	-0.139198	-1.979936
C	-3.208252	-2.422214	1.666884
C	-3.694536	-2.982274	0.498827
H	-0.121672	0.359165	1.590702
H	0.937576	2.626352	0.047711
H	1.483132	2.124099	1.648706
H	3.224904	0.528007	1.961829
H	4.032226	-0.303323	0.641259
H	2.399850	-1.966683	0.634041
H	1.524467	-1.178991	1.933891
H	2.845015	2.656998	-1.404022
H	-0.445598	-2.063704	-0.121227
H	-0.421402	-1.098891	-1.594504
H	0.875200	-2.253122	-1.275399
H	4.766202	3.682928	-0.227536
H	3.396702	3.538384	0.863187
H	4.745597	2.408298	0.980772
H	5.177827	0.730826	-0.959978
H	5.089440	2.033035	-2.132532
H	4.025838	0.638327	-2.291608
H	-2.816112	1.715768	-0.053120
H	-2.093556	1.391903	1.513751
H	-2.357599	-0.672902	2.560826
H	-4.104790	-2.675528	-1.578180
H	-3.633621	-0.756039	-2.808298
H	-3.969972	0.711207	-1.904292
H	-2.309570	0.260903	-2.242957
H	-3.192527	-2.993711	2.585518
H	-4.061937	-4.000122	0.492988

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	1.419129
O1	C4	1.418889
O2	C5	1.407857
O2	C13	1.407751
C3	C7	1.542240
C3	C9	1.521400
C3	C6	1.541432
C4	C8	1.545089
C4	C5	1.547529
C4	C10	1.505251
C5	H21	1.096983
C5	C6	1.542030
C6	H23	1.090806
C6	H22	1.092054
C7	H24	1.090447
C7	H25	1.090613
C7	C8	1.539905
C8	H26	1.090747
C8	H27	1.091412
C9	C12	1.525255
C9	C11	1.525913
C9	H28	1.096331
C10	H31	1.090457
C10	H29	1.089809
C10	H30	1.087799
C11	H33	1.090821
C11	H34	1.092015
C11	H32	1.090710
C12	H36	1.090599
C12	H35	1.091405
C12	H37	1.088290
C13	C14	1.505458
C13	H39	1.098621
C13	H38	1.092736
C14	C16	1.389034
C14	C15	1.401251
C15	C17	1.389213
C15	C18	1.501980
C16	C19	1.387603
C16	H40	1.084395
C17	H41	1.083467
C17	C20	1.388153
C18	H42	1.088945
C18	H43	1.092404
C18	H44	1.089733
C19	H45	1.082009
C19	C20	1.383653
C20	H46	1.082142

Total SCF energy

	Value	Units
Total Energy	-852.10106941	Eh
Nuclear Repulsion	1673.55299248	Eh
Electronic Energy	-2525.65406189	Eh
One Electron Energy	-4480.96381565	Eh
Two Electron Energy	1955.30975376	Eh
Potential Energy	-1700.19595430	Eh
Kinetic Energy	848.09488489	Eh
Virial Ratio	2.00472375
Dispersion correction	-0.024948913	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	14.09989	-14.27720	-0.17731
y	5.11857	-5.17756	-0.05899
z	-1.09819	1.79072	0.69253
μ [Debye]			1.82322

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-852.10106941	Eh
Final Single Point Energy	-852.12601832
Nuclear Repulsion	1673.55299248	Eh
Dispersion correction	-0.024948913	Eh

Report data

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