cinmethylin_CONF94_water

Title:	cinmethylin_CONF94_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/375119
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_CONF94_water
O	1.930172	0.115223	-0.906323
O	-0.905825	1.053694	-0.506201
C	2.469874	1.106029	-0.025095
C	0.979968	-0.467576	-0.010931
C	0.130811	0.752898	0.408713
C	1.199579	1.862517	0.401866
C	2.935181	0.259579	1.171996
C	1.855065	-0.835986	1.202233
C	3.515688	1.960618	-0.725773
C	0.263557	-1.630086	-0.644707
C	4.054045	3.027674	0.222950
C	4.662189	1.149163	-1.319877
C	-2.213210	1.067939	0.043799
C	-2.760537	-0.310630	0.298421
C	-3.216528	-1.110589	-0.759623
C	-2.760163	-0.820962	1.592136
C	-3.641354	-2.406041	-0.482052
C	-3.252531	-0.597243	-2.169487
C	-3.187427	-2.115480	1.857420
C	-3.624247	-2.912592	0.811435
H	-0.285512	0.596283	1.407944
H	0.943294	2.624033	-0.338688
H	1.301635	2.359316	1.366279
H	2.983851	0.842455	2.091396
H	3.925180	-0.165171	1.001566
H	2.288281	-1.827933	1.064999
H	1.282497	-0.858500	2.130089
H	3.005373	2.474250	-1.549320
H	0.974876	-2.410829	-0.918714
H	-0.443718	-2.064405	0.062123
H	-0.287413	-1.345246	-1.540582
H	4.581419	2.582948	1.069426
H	4.761713	3.676136	-0.295518
H	3.262411	3.664502	0.619975
H	5.352700	1.810210	-1.846389
H	4.316716	0.404557	-2.037363
H	5.237883	0.631537	-0.550598
H	-2.836408	1.605163	-0.673941
H	-2.229947	1.646726	0.974483
H	-2.416994	-0.193734	2.407009
H	-3.992864	-3.031570	-1.294079
H	-3.534208	-1.385925	-2.865597
H	-3.977536	0.211882	-2.281257
H	-2.287740	-0.203441	-2.489235
H	-3.176217	-2.495658	2.870570
H	-3.958092	-3.925241	0.998018

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	1.431621
O1	C4	1.429779
O2	C13	1.418435
O2	C5	1.414977
C3	C9	1.521512
C3	C6	1.538902
C3	C7	1.538186
C4	C8	1.540548
C4	C5	1.544903
C4	C10	1.505439
C5	H21	1.093762
C5	C6	1.540638
C6	H22	1.092707
C6	H23	1.089641
C7	H25	1.090668
C7	H24	1.089683
C7	C8	1.538775
C8	H26	1.091086
C8	H27	1.090531
C9	C11	1.525946
C9	C12	1.525085
C9	H28	1.096571
C10	H31	1.089630
C10	H30	1.090174
C10	H29	1.091153
C11	H34	1.090808
C11	H32	1.091983
C11	H33	1.090920
C12	H35	1.091331
C12	H37	1.091398
C12	H36	1.090218
C13	H39	1.096105
C13	C14	1.504942
C13	H38	1.091850
C14	C16	1.390733
C14	C15	1.402612
C15	C17	1.391301
C15	C18	1.500845
C16	H40	1.084065
C16	C19	1.388779
C17	C20	1.389243
C17	H41	1.083621
C18	H43	1.092158
C18	H44	1.090019
C18	H42	1.089004
C19	H45	1.082189
C19	C20	1.385743
C20	H46	1.082462

Solvation input


CPCM Dielectric	-0.02493563Eh
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	-852.10987522	Eh
Nuclear Repulsion	1673.53767472	Eh
Electronic Energy	-2525.64754994	Eh
One Electron Energy	-4481.88967176	Eh
Two Electron Energy	1956.24212182	Eh
Potential Energy	-1700.17839076	Eh
Kinetic Energy	848.06851554	Eh
Virial Ratio	2.00476537
Dispersion correction	-0.024977198	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	13.87506	-14.16715	-0.29209
y	4.94398	-4.76977	0.17421
z	-0.53608	1.94925	1.41317
μ [Debye]			3.69456

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-852.10987522	Eh
Final Single Point Energy	-852.13485242
CPCM Dielectric	-0.02493563	Eh
Nuclear Repulsion	1673.53767472	Eh
Dispersion correction	-0.024977198	Eh

Report data

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