cinmethylin_CONF80_water

Title:	cinmethylin_CONF80_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/375126
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_CONF80_water
O	2.600324	-0.125874	-0.699920
O	-0.244335	-0.925940	-0.929797
C	2.293040	1.109244	-0.046117
C	1.934955	-1.012213	0.200720
C	0.493754	-0.461152	0.184033
C	0.757224	1.048153	0.050499
C	2.856389	0.866600	1.365207
C	2.550109	-0.628649	1.560283
C	2.890706	2.292827	-0.791549
C	2.115985	-2.453448	-0.197115
C	2.471160	2.359238	-2.256638
C	2.548226	3.596962	-0.078258
C	-1.244012	-1.881716	-0.624802
C	-2.418196	-1.278116	0.100865
C	-3.240515	-0.322690	-0.516041
C	-2.675163	-1.655779	1.415281
C	-4.299142	0.214635	0.211867
C	-3.001438	0.137897	-1.924525
C	-3.724864	-1.101030	2.134888
C	-4.539849	-0.159231	1.527559
H	-0.024421	-0.707898	1.115450
H	0.278734	1.429146	-0.853730
H	0.366943	1.619550	0.892093
H	2.389625	1.503553	2.115684
H	3.930648	1.062487	1.387304
H	3.458294	-1.205298	1.742523
H	1.869161	-0.827507	2.388644
H	3.979808	2.170590	-0.758387
H	1.604668	-3.104905	0.512096
H	1.721651	-2.662725	-1.191365
H	3.172315	-2.726301	-0.187117
H	2.961873	3.200885	-2.748117
H	2.743364	1.459343	-2.808258
H	1.395275	2.506692	-2.366734
H	2.881505	3.598220	0.960290
H	1.472607	3.785559	-0.084474
H	3.028813	4.441147	-0.574560
H	-0.835293	-2.708343	-0.032492
H	-1.558929	-2.304854	-1.581783
H	-2.035627	-2.394779	1.884077
H	-4.944928	0.945478	-0.260561
H	-2.817045	-0.695430	-2.604985
H	-3.861129	0.689325	-2.302941
H	-2.136053	0.799642	-1.991100
H	-3.901225	-1.402459	3.159186
H	-5.364748	0.282644	2.071380

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	1.430873
O1	C4	1.428098
O2	C5	1.414716
O2	C13	1.416292
C3	C9	1.521099
C3	C7	1.538855
C3	C6	1.540064
C4	C10	1.506055
C4	C8	1.540762
C4	C5	1.543051
C5	C6	1.537937
C5	H21	1.094041
C6	H23	1.089539
C6	H22	1.091668
C7	H25	1.092196
C7	C8	1.538711
C7	H24	1.089401
C8	H27	1.090604
C8	H26	1.091117
C9	H28	1.096442
C9	C11	1.525423
C9	C12	1.525400
C10	H29	1.090331
C10	H31	1.091046
C10	H30	1.089876
C11	H34	1.091509
C11	H33	1.090042
C11	H32	1.091201
C12	H37	1.090838
C12	H35	1.090715
C12	H36	1.092046
C13	C14	1.506530
C13	H38	1.095990
C13	H39	1.092717
C14	C16	1.391528
C14	C15	1.403432
C15	C18	1.501041
C15	C17	1.392573
C16	H40	1.083927
C16	C19	1.388327
C17	H41	1.083679
C17	C20	1.388798
C18	H44	1.091435
C18	H43	1.089192
C18	H42	1.091540
C19	H45	1.082196
C19	C20	1.385653
C20	H46	1.082337

Solvation input


CPCM Dielectric	-0.02552192Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
O	1.5200
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-852.11096484	Eh
Nuclear Repulsion	1666.08656563	Eh
Electronic Energy	-2518.19753047	Eh
One Electron Energy	-4466.90941025	Eh
Two Electron Energy	1948.71187978	Eh
Potential Energy	-1700.17664066	Eh
Kinetic Energy	848.06567582	Eh
Virial Ratio	2.00477002
Dispersion correction	-0.023782662	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	9.49814	-9.99110	-0.49296
y	8.19153	-8.13413	0.05740
z	-1.97640	3.27854	1.30215
μ [Debye]			3.54204

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-852.11096484	Eh
Final Single Point Energy	-852.1347475
CPCM Dielectric	-0.02552192	Eh
Nuclear Repulsion	1666.08656563	Eh
Dispersion correction	-0.023782662	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License