cinmethylin_CONF79_octanol

Title:	cinmethylin_CONF79_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/375185
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_CONF79_octanol
O	2.093369	-0.026554	-0.880374
O	-0.746974	0.894404	-0.609153
C	2.589309	0.938993	0.048889
C	1.098625	-0.626784	-0.052446
C	0.235582	0.586103	0.357892
C	1.305585	1.694632	0.437776
C	2.991158	0.054996	1.244125
C	1.911193	-1.038606	1.189921
C	3.722024	1.754249	-0.558445
C	0.398326	-1.760566	-0.752593
C	3.338395	2.457222	-1.856535
C	4.264371	2.759216	0.453431
C	-2.059938	1.061347	-0.105947
C	-2.713015	-0.243880	0.266564
C	-3.187225	-1.121287	-0.720346
C	-2.795306	-0.612736	1.605408
C	-3.712873	-2.348046	-0.325618
C	-3.156015	-0.756747	-2.176341
C	-3.322907	-1.839112	1.986957
C	-3.777793	-2.712951	1.013028
H	-0.232373	0.402554	1.329292
H	1.071902	2.481181	-0.282115
H	1.368288	2.157233	1.423041
H	3.000504	0.604311	2.185469
H	3.990650	-0.360582	1.096125
H	2.349153	-2.027476	1.043189
H	1.294871	-1.089678	2.088729
H	4.526914	1.045271	-0.787374
H	-0.347559	-2.204493	-0.092015
H	-0.106115	-1.441892	-1.664219
H	1.109770	-2.545112	-1.016339
H	2.568906	3.216110	-1.700953
H	4.208017	2.966206	-2.277102
H	2.973972	1.761973	-2.613316
H	5.123329	3.291326	0.041084
H	4.594927	2.280304	1.376278
H	3.515066	3.509041	0.717045
H	-2.623377	1.566132	-0.893710
H	-2.061127	1.734002	0.760633
H	-2.440398	0.074554	2.365219
H	-4.080345	-3.032701	-1.081264
H	-3.414134	-1.613035	-2.798659
H	-3.873218	0.035670	-2.403160
H	-2.177448	-0.399698	-2.496300
H	-3.374483	-2.107447	3.034413
H	-4.189537	-3.675233	1.290260

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	1.428904
O1	C4	1.426624
O2	C13	1.415966
O2	C5	1.412672
C3	C6	1.539536
C3	C7	1.539975
C3	C9	1.522018
C4	C8	1.540565
C4	C5	1.544123
C4	C10	1.505352
C5	H21	1.093750
C5	C6	1.542765
C6	H22	1.091563
C6	H23	1.090265
C7	H24	1.089937
C7	H25	1.092517
C7	C8	1.537930
C8	H26	1.091423
C8	H27	1.091016
C9	C11	1.525247
C9	C12	1.525776
C9	H28	1.096771
C10	H30	1.089530
C10	H29	1.090770
C10	H31	1.091433
C11	H33	1.091872
C11	H32	1.091893
C11	H34	1.090364
C12	H35	1.091320
C12	H36	1.090995
C12	H37	1.092331
C13	C14	1.506284
C13	H38	1.092173
C13	H39	1.097008
C14	C16	1.391161
C14	C15	1.403107
C15	C18	1.501261
C15	C17	1.391781
C16	H40	1.084269
C16	C19	1.388503
C17	C20	1.389008
C17	H41	1.083877
C18	H44	1.089702
C18	H43	1.092589
C18	H42	1.089557
C19	H45	1.082510
C19	C20	1.385299
C20	H46	1.082764

Solvation input


CPCM Dielectric	-0.01981202Eh
Parameters:
Epsilon	9.8629
Refrac	1.4295
Epsilon function type	CPCM
Radii (Å):
O	1.6280
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-852.12060841	Eh
Nuclear Repulsion	1673.68302208	Eh
Electronic Energy	-2525.80363049	Eh
One Electron Energy	-4482.03436752	Eh
Two Electron Energy	1956.23073703	Eh
Potential Energy	-1700.17393139	Eh
Kinetic Energy	848.05332298	Eh
Virial Ratio	2.00479603
Dispersion correction	-0.024776661	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	12.01139	-12.32893	-0.31754
y	6.27610	-6.13627	0.13984
z	-1.24890	2.52311	1.27421
μ [Debye]			3.35671

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-852.12060841	Eh
Final Single Point Energy	-852.14538507
CPCM Dielectric	-0.01981202	Eh
Nuclear Repulsion	1673.68302208	Eh
Dispersion correction	-0.024776661	Eh

Report data

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