cinmethylin_CONF105_octanol

Title:	cinmethylin_CONF105_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/375237
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_CONF105_octanol
O	2.133306	-0.069628	-1.118588
O	-0.299552	-0.757384	0.427242
C	2.557634	0.961081	-0.226351
C	2.002421	-1.128225	-0.172501
C	1.022186	-0.530519	0.853919
C	1.431680	0.957422	0.824533
C	3.802736	0.330274	0.424292
C	3.393090	-1.151526	0.489036
C	2.804643	2.264266	-0.972546
C	1.585514	-2.418644	-0.829542
C	1.595887	2.739874	-1.772823
C	3.277134	3.351705	-0.012524
C	-1.272441	-0.338506	1.359563
C	-2.631742	-0.674240	0.819099
C	-3.174741	0.037261	-0.261256
C	-3.351596	-1.720324	1.385424
C	-4.431161	-0.330727	-0.734322
C	-2.435098	1.174872	-0.903321
C	-4.604655	-2.075535	0.904944
C	-5.144358	-1.376283	-0.162220
H	1.168240	-0.980256	1.845148
H	0.592202	1.576200	0.499665
H	1.757992	1.331271	1.794886
H	4.024571	0.758181	1.401713
H	4.682811	0.476154	-0.206091
H	4.073061	-1.780926	-0.087673
H	3.363740	-1.551810	1.503218
H	3.618619	2.069635	-1.681389
H	0.651813	-2.322120	-1.382633
H	2.355114	-2.762494	-1.522254
H	1.450239	-3.197344	-0.077741
H	1.249653	1.989938	-2.484238
H	0.753948	3.004120	-1.129345
H	1.852487	3.633682	-2.344476
H	2.508769	3.602195	0.722342
H	3.514195	4.267191	-0.557087
H	4.176213	3.059818	0.532276
H	-1.195230	0.739342	1.555375
H	-1.119031	-0.842069	2.323663
H	-2.922987	-2.267061	2.217472
H	-4.861699	0.214695	-1.566089
H	-1.494753	0.847196	-1.348085
H	-3.031686	1.633548	-1.690847
H	-2.190835	1.956864	-0.180742
H	-5.150413	-2.892241	1.359781
H	-6.120260	-1.638873	-0.550927

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	1.425777
O1	C3	1.427761
O2	C5	1.407307
O2	C13	1.411097
C3	C6	1.540176
C3	C9	1.521878
C3	C7	1.539978
C4	C10	1.506883
C4	C8	1.540173
C4	C5	1.540017
C5	H21	1.098240
C5	C6	1.543541
C6	H23	1.089875
C6	H22	1.092313
C7	C8	1.538744
C7	H24	1.089801
C7	H25	1.092335
C8	H26	1.091374
C8	H27	1.090713
C9	H28	1.096766
C9	C11	1.525692
C9	C12	1.525586
C10	H30	1.091039
C10	H31	1.090815
C10	H29	1.089506
C11	H32	1.090135
C11	H34	1.091569
C11	H33	1.092131
C12	H37	1.091031
C12	H35	1.092318
C12	H36	1.091266
C13	H38	1.098208
C13	H39	1.098453
C13	C14	1.500839
C14	C16	1.390398
C14	C15	1.402943
C15	C17	1.392048
C15	C18	1.501159
C16	C19	1.388234
C16	H40	1.083942
C17	H41	1.083829
C17	C20	1.388934
C18	H42	1.090612
C18	H43	1.089265
C18	H44	1.092381
C19	H45	1.082468
C19	C20	1.385306
C20	H46	1.082789

Solvation input


CPCM Dielectric	-0.02091989Eh
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	-852.12420985	Eh
Nuclear Repulsion	1652.60366107	Eh
Electronic Energy	-2504.72787092	Eh
One Electron Energy	-4439.87274223	Eh
Two Electron Energy	1935.14487131	Eh
Potential Energy	-1700.18219061	Eh
Kinetic Energy	848.05798077	Eh
Virial Ratio	2.00479475
Dispersion correction	-0.023467106	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	12.86504	-12.33938	0.52567
y	10.35749	-9.87521	0.48228
z	-1.00346	2.29863	1.29516
μ [Debye]			3.75839

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-852.12420985	Eh
Final Single Point Energy	-852.14767695
CPCM Dielectric	-0.02091989	Eh
Nuclear Repulsion	1652.60366107	Eh
Dispersion correction	-0.023467106	Eh

Report data

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