cinmethylin_CONF140_water

Title:	cinmethylin_CONF140_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/375159
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_CONF140_water
O	2.253918	0.243073	-1.063601
O	-0.342489	-0.687094	0.037522
C	2.533430	1.130812	0.023363
C	2.031180	-0.947783	-0.309140
C	0.912425	-0.519304	0.657898
C	1.276347	0.959180	0.898260
C	3.696295	0.419619	0.737889
C	3.324245	-1.058176	0.519012
C	2.778269	2.547532	-0.474273
C	1.737917	-2.131610	-1.194153
C	3.029202	3.489925	0.698717
C	3.914009	2.641875	-1.487966
C	-1.424754	-0.519960	0.915612
C	-2.727812	-0.743814	0.200088
C	-3.915867	-0.738864	0.946946
C	-2.784955	-0.940440	-1.175582
C	-5.125078	-0.937547	0.289026
C	-3.889865	-0.525250	2.431354
C	-4.001565	-1.135097	-1.817755
C	-5.176668	-1.135670	-1.084586
H	0.944158	-1.112770	1.579842
H	0.475221	1.614471	0.544502
H	1.455514	1.191462	1.947196
H	3.759206	0.695466	1.790057
H	4.656622	0.657518	0.279106
H	4.090434	-1.582196	-0.054433
H	3.175039	-1.613410	1.445354
H	1.855469	2.871265	-0.970202
H	1.525282	-3.008559	-0.583113
H	0.882211	-1.965221	-1.847178
H	2.599563	-2.368784	-1.817847
H	2.203388	3.490679	1.411275
H	3.938272	3.222657	1.241749
H	3.152254	4.514443	0.344848
H	4.876767	2.381419	-1.045148
H	3.998925	3.663073	-1.860923
H	3.757205	1.994785	-2.350436
H	-1.424285	0.487167	1.358503
H	-1.338780	-1.219918	1.759774
H	-1.877628	-0.942422	-1.763929
H	-6.042935	-0.936372	0.865106
H	-3.322863	-1.306564	2.942565
H	-3.422739	0.425738	2.696649
H	-4.896991	-0.524935	2.845527
H	-4.025191	-1.285538	-2.889339
H	-6.129664	-1.288185	-1.574573

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	1.430978
O1	C4	1.427222
O2	C13	1.403664
O2	C5	1.409904
C3	C9	1.521408
C3	C7	1.539025
C3	C6	1.541155
C4	C10	1.506883
C4	C8	1.539493
C4	C5	1.539600
C5	C6	1.541469
C5	H21	1.096900
C6	H23	1.089184
C6	H22	1.093780
C7	H24	1.089544
C7	H25	1.090553
C7	C8	1.539547
C8	H26	1.091092
C8	H27	1.090255
C9	C11	1.525443
C9	C12	1.525247
C9	H28	1.096498
C10	H29	1.089781
C10	H31	1.089807
C10	H30	1.089201
C11	H34	1.090872
C11	H32	1.090737
C11	H33	1.092119
C12	H36	1.090483
C12	H35	1.091251
C12	H37	1.089572
C13	H38	1.100208
C13	C14	1.503345
C13	H39	1.099974
C14	C15	1.403316
C14	C16	1.390825
C15	C18	1.499925
C15	C17	1.390872
C16	C19	1.389395
C16	H40	1.081387
C17	H41	1.083666
C17	C20	1.388785
C18	H43	1.092230
C18	H44	1.088964
C18	H42	1.092373
C19	H45	1.082351
C19	C20	1.385065
C20	H46	1.082381

Solvation input


CPCM Dielectric	-0.02593035Eh
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	-852.11294680	Eh
Nuclear Repulsion	1621.44360180	Eh
Electronic Energy	-2473.55654859	Eh
One Electron Energy	-4377.54897515	Eh
Two Electron Energy	1903.99242656	Eh
Potential Energy	-1700.17507901	Eh
Kinetic Energy	848.06213222	Eh
Virial Ratio	2.00477655
Dispersion correction	-0.021919008	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	13.99480	-13.65161	0.34319
y	7.61483	-7.47002	0.14481
z	5.95875	-4.00871	1.95004
μ [Debye]			5.04622

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-852.1129468	Eh
Final Single Point Energy	-852.1348658
CPCM Dielectric	-0.02593035	Eh
Nuclear Repulsion	1621.4436018	Eh
Dispersion correction	-0.021919008	Eh

Report data

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