cinmethylin_CONF2_octanol

Title:	cinmethylin_CONF2_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/375210
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_CONF2_octanol
O	2.215676	0.024134	-1.002664
O	-0.018563	-1.802527	-0.468476
C	1.879146	0.957061	0.024623
C	2.280367	-1.155114	-0.206165
C	0.876730	-1.190124	0.430431
C	0.621744	0.318101	0.645202
C	3.039082	0.763012	1.015894
C	3.277352	-0.753034	0.899253
C	1.721908	2.362966	-0.536952
C	2.683623	-2.358650	-1.018006
C	0.735838	2.441047	-1.698831
C	1.322548	3.337497	0.566748
C	-1.244028	-2.224018	0.087243
C	-2.213382	-1.105479	0.374344
C	-2.711421	-0.296287	-0.658813
C	-2.608948	-0.863324	1.684767
C	-3.585527	0.736836	-0.333031
C	-2.299513	-0.498264	-2.087864
C	-3.484207	0.168708	1.996188
C	-3.969694	0.975694	0.980211
H	0.886445	-1.748318	1.375506
H	-0.278806	0.635539	0.121360
H	0.493179	0.578250	1.696246
H	2.786541	1.083304	2.026534
H	3.916241	1.332091	0.698257
H	4.298614	-0.976238	0.585923
H	3.100589	-1.294529	1.829607
H	2.706317	2.665759	-0.913920
H	2.710530	-3.246522	-0.383824
H	1.998073	-2.555434	-1.841366
H	3.683264	-2.223049	-1.435160
H	0.723510	3.451553	-2.113315
H	1.000380	1.763752	-2.511274
H	-0.286115	2.210958	-1.386618
H	2.037912	3.344753	1.390794
H	0.340678	3.095373	0.979440
H	1.266982	4.355905	0.178334
H	-1.069168	-2.797214	1.007361
H	-1.676824	-2.919431	-0.637657
H	-2.220321	-1.491525	2.478393
H	-3.970480	1.370706	-1.123656
H	-2.344201	-1.547618	-2.385285
H	-2.946164	0.061888	-2.763453
H	-1.274613	-0.162608	-2.262783
H	-3.778943	0.341361	3.023504
H	-4.649077	1.788303	1.204339

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	C4	1.424507
O1	C3	1.427909
O2	C13	1.410051
O2	C5	1.408766
C3	C7	1.538091
C3	C9	1.522058
C3	C6	1.540924
C4	C5	1.541647
C4	C8	1.541946
C4	C10	1.506718
C5	H21	1.097653
C5	C6	1.544632
C6	H22	1.089113
C6	H23	1.090367
C7	H24	1.089843
C7	H25	1.092773
C7	C8	1.539082
C8	H27	1.090881
C8	H26	1.091317
C9	H28	1.096745
C9	C11	1.525907
C9	C12	1.525566
C10	H31	1.091644
C10	H29	1.091434
C10	H30	1.089323
C11	H32	1.092278
C11	H33	1.090309
C11	H34	1.093072
C12	H37	1.091379
C12	H35	1.091261
C12	H36	1.092249
C13	C14	1.507715
C13	H38	1.098065
C13	H39	1.093797
C14	C16	1.390079
C14	C15	1.403655
C15	C18	1.500883
C15	C17	1.391955
C16	H40	1.084209
C16	C19	1.388579
C17	H41	1.084005
C17	C20	1.388972
C18	H43	1.090114
C18	H44	1.092557
C18	H42	1.091604
C19	H45	1.082616
C19	C20	1.385328
C20	H46	1.082649

Solvation input


CPCM Dielectric	-0.01910918Eh
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	-852.12136442	Eh
Nuclear Repulsion	1709.21625389	Eh
Electronic Energy	-2561.33761831	Eh
One Electron Energy	-4553.14991231	Eh
Two Electron Energy	1991.81229400	Eh
Potential Energy	-1700.17553647	Eh
Kinetic Energy	848.05417204	Eh
Virial Ratio	2.00479591
Dispersion correction	-0.025751147	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	7.16103	-7.28636	-0.12534
y	6.81636	-6.80738	0.00898
z	-1.22810	2.49161	1.26350
μ [Debye]			3.22741

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-852.12136442	Eh
Final Single Point Energy	-852.14711557
CPCM Dielectric	-0.01910918	Eh
Nuclear Repulsion	1709.21625389	Eh
Dispersion correction	-0.025751147	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License