cinmethylin_CONF106_octanol

Title:	cinmethylin_CONF106_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/375236
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_CONF106_octanol
O	1.931958	0.228980	-0.928306
O	0.037170	-1.853670	-0.253488
C	1.831065	0.942675	0.304160
C	2.284391	-1.048764	-0.405811
C	1.094675	-1.338106	0.526295
C	0.843768	0.068138	1.108826
C	3.227721	0.725949	0.908470
C	3.503426	-0.727639	0.483689
C	1.372825	2.374729	0.071307
C	2.546322	-2.050276	-1.501662
C	1.251367	3.122598	1.394625
C	2.266126	3.142582	-0.897361
C	-1.212762	-1.958803	0.378826
C	-2.206217	-0.923557	-0.093619
C	-3.455844	-0.834221	0.535635
C	-1.911622	-0.075562	-1.155703
C	-4.367855	0.115835	0.086761
C	-3.807533	-1.738706	1.680225
C	-2.832519	0.867652	-1.591814
C	-4.065210	0.966201	-0.968230
H	1.361152	-2.064168	1.304159
H	-0.184007	0.399010	0.950834
H	1.033139	0.107809	2.181212
H	3.242891	0.869911	1.988364
H	3.959253	1.409664	0.475124
H	4.426363	-0.810254	-0.092294
H	3.587458	-1.415673	1.326208
H	0.370862	2.315345	-0.370847
H	2.775254	-3.025417	-1.070641
H	1.694192	-2.170711	-2.169131
H	3.405398	-1.747500	-2.101325
H	0.579944	2.621403	2.093333
H	2.220699	3.233542	1.884874
H	0.855096	4.126115	1.231211
H	3.265662	3.305113	-0.489439
H	1.839632	4.126062	-1.101495
H	2.375420	2.632438	-1.854348
H	-1.111221	-1.911942	1.470407
H	-1.611482	-2.957156	0.161462
H	-0.946900	-0.136795	-1.641165
H	-5.332116	0.192243	0.575530
H	-4.825523	-1.560291	2.024009
H	-3.734557	-2.793028	1.404523
H	-3.143212	-1.590242	2.534640
H	-2.582519	1.522277	-2.417210
H	-4.789994	1.699527	-1.298041

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	1.424724
O1	C3	1.427765
O2	C13	1.404708
O2	C5	1.411448
C3	C7	1.537143
C3	C9	1.521507
C3	C6	1.545011
C4	C8	1.542847
C4	C5	1.538819
C4	C10	1.507489
C5	H21	1.096927
C5	C6	1.542666
C6	H23	1.089700
C6	H22	1.091219
C7	H24	1.089553
C7	H25	1.091052
C7	C8	1.539276
C8	H26	1.091052
C8	H27	1.091004
C9	C12	1.525091
C9	C11	1.524871
C9	H28	1.096794
C10	H31	1.090541
C10	H29	1.090454
C10	H30	1.089103
C11	H33	1.091905
C11	H32	1.090962
C11	H34	1.091229
C12	H35	1.091737
C12	H37	1.089962
C12	H36	1.091238
C13	C14	1.510593
C13	H39	1.096783
C13	H38	1.097295
C14	C16	1.390649
C14	C15	1.401966
C15	C18	1.500621
C15	C17	1.391351
C16	C19	1.388487
C16	H40	1.081717
C17	H41	1.083759
C17	C20	1.388424
C18	H43	1.092214
C18	H42	1.089185
C18	H44	1.092423
C19	H45	1.082734
C19	C20	1.384953
C20	H46	1.082522

Solvation input


CPCM Dielectric	-0.01908349Eh
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	-852.12038859	Eh
Nuclear Repulsion	1683.61517821	Eh
Electronic Energy	-2535.73556680	Eh
One Electron Energy	-4501.87442171	Eh
Two Electron Energy	1966.13885491	Eh
Potential Energy	-1700.17938330	Eh
Kinetic Energy	848.05899471	Eh
Virial Ratio	2.00478905
Dispersion correction	-0.024298534	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	8.52192	-8.39771	0.12421
y	5.95708	-6.18996	-0.23288
z	6.68024	-4.99744	1.68280
μ [Debye]			4.32964

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-852.12038859	Eh
Final Single Point Energy	-852.14468713
CPCM Dielectric	-0.01908349	Eh
Nuclear Repulsion	1683.61517821	Eh
Dispersion correction	-0.024298534	Eh

Report data

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