cinmethylin_CONF146_octanol

Title:	cinmethylin_CONF146_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/375221
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_CONF146_octanol
O	2.432143	-0.078290	-1.017104
O	-0.291015	-0.617629	0.111342
C	2.713220	0.994239	-0.117757
C	2.077710	-1.071509	-0.060225
C	0.949256	-0.384678	0.735043
C	1.398562	1.090913	0.679864
C	3.776048	0.369983	0.807433
C	3.315949	-1.097299	0.854633
C	3.164698	2.237077	-0.871878
C	1.738390	-2.385396	-0.714866
C	2.167509	2.705266	-1.927325
C	3.487446	3.367390	0.100165
C	-1.383988	-0.169284	0.864344
C	-2.681607	-0.621857	0.252954
C	-3.882763	-0.245064	0.873261
C	-2.720904	-1.405996	-0.894656
C	-5.087369	-0.668913	0.322335
C	-3.875404	0.599469	2.113282
C	-3.933098	-1.821516	-1.431631
C	-5.121280	-1.452381	-0.823355
H	0.911685	-0.766358	1.763461
H	0.659062	1.690336	0.143748
H	1.532473	1.535916	1.665360
H	3.803488	0.843566	1.788367
H	4.771753	0.464847	0.369324
H	4.072267	-1.767017	0.441871
H	3.084218	-1.451857	1.859491
H	4.094134	1.966440	-1.387576
H	2.609760	-2.795639	-1.226066
H	1.427710	-3.111342	0.037068
H	0.932936	-2.293701	-1.442755
H	1.923992	1.923388	-2.645318
H	1.233419	3.053083	-1.484481
H	2.583298	3.541529	-2.489765
H	2.600007	3.695094	0.646342
H	3.875601	4.235018	-0.436035
H	4.241722	3.078569	0.833748
H	-1.382720	0.927526	0.948801
H	-1.317659	-0.548960	1.895921
H	-1.801990	-1.702768	-1.381793
H	-6.016175	-0.380114	0.800724
H	-4.888139	0.785173	2.468884
H	-3.324404	0.123663	2.927955
H	-3.405447	1.570822	1.940558
H	-3.943455	-2.433891	-2.324506
H	-6.071085	-1.771095	-1.233858

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	1.427637
O1	C4	1.423982
O2	C13	1.400934
O2	C5	1.407672
C3	C6	1.540737
C3	C9	1.522228
C3	C7	1.541193
C4	C10	1.506649
C4	C8	1.539762
C4	C5	1.541946
C5	C6	1.543467
C5	H21	1.097604
C6	H23	1.089570
C6	H22	1.092515
C7	H25	1.091956
C7	H24	1.089617
C7	C8	1.538452
C8	H27	1.090482
C8	H26	1.091289
C9	H28	1.096832
C9	C11	1.525633
C9	C12	1.525333
C10	H30	1.090378
C10	H29	1.090372
C10	H31	1.089489
C11	H34	1.090209
C11	H32	1.089104
C11	H33	1.090693
C12	H36	1.091308
C12	H37	1.091098
C12	H35	1.092359
C13	H39	1.101229
C13	H38	1.100058
C13	C14	1.504139
C14	C16	1.390477
C14	C15	1.403399
C15	C18	1.500314
C15	C17	1.390771
C16	C19	1.389393
C16	H40	1.081563
C17	C20	1.388372
C17	H41	1.083947
C18	H44	1.092804
C18	H42	1.089298
C18	H43	1.092559
C19	H45	1.082745
C19	C20	1.384932
C20	H46	1.082691

Solvation input


CPCM Dielectric	-0.02064610Eh
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	-852.12413143	Eh
Nuclear Repulsion	1626.96629559	Eh
Electronic Energy	-2479.09042702	Eh
One Electron Energy	-4388.37355706	Eh
Two Electron Energy	1909.28313004	Eh
Potential Energy	-1700.17588075	Eh
Kinetic Energy	848.05174932	Eh
Virial Ratio	2.00480204
Dispersion correction	-0.022068720	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	11.50611	-11.19204	0.31408
y	9.77180	-9.22937	0.54244
z	4.26284	-2.58537	1.67747
μ [Debye]			4.55172

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-852.12413143	Eh
Final Single Point Energy	-852.14620015
CPCM Dielectric	-0.0206461	Eh
Nuclear Repulsion	1626.96629559	Eh
Dispersion correction	-0.022068720	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License