cinmethylin_CONF18_octanol

Title:	cinmethylin_CONF18_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/375220
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_CONF18_octanol
O	2.237038	0.082999	-0.925546
O	-0.041963	-1.801608	-0.570406
C	1.756082	1.039071	0.021178
C	2.211231	-1.071554	-0.091060
C	0.740750	-1.109967	0.375991
C	0.426992	0.398627	0.461463
C	2.755413	0.885680	1.182366
C	3.060266	-0.622205	1.113744
C	1.616266	2.415584	-0.612685
C	2.721703	-2.294812	-0.807646
C	1.052546	3.414188	0.393867
C	2.915543	2.937335	-1.217442
C	-1.268512	-2.300828	-0.080671
C	-2.287051	-1.237866	0.246375
C	-2.879538	-0.465083	-0.764006
C	-2.624974	-1.003341	1.574202
C	-3.782171	0.529070	-0.399589
C	-2.561910	-0.693179	-2.212836
C	-3.533138	-0.012991	1.925134
C	-4.108380	0.760954	0.930788
H	0.661083	-1.608577	1.350207
H	-0.364604	0.664681	-0.241233
H	0.106153	0.713182	1.454328
H	2.326227	1.194040	2.135557
H	3.656188	1.479755	1.021880
H	4.117444	-0.805104	0.913159
H	2.806549	-1.161481	2.027167
H	0.886640	2.312938	-1.425202
H	2.644664	-3.168202	-0.158713
H	2.164729	-2.506462	-1.719726
H	3.773049	-2.175615	-1.073305
H	0.086073	3.099307	0.790648
H	1.728927	3.558243	1.239293
H	0.906269	4.389147	-0.074048
H	2.737411	3.885761	-1.727417
H	3.336935	2.250118	-1.951359
H	3.676457	3.121304	-0.456375
H	-1.096236	-2.918453	0.810634
H	-1.649291	-2.966935	-0.859177
H	-2.166151	-1.606173	2.349933
H	-4.239460	1.135619	-1.172811
H	-2.865252	-1.692188	-2.535659
H	-3.081691	0.024632	-2.846113
H	-1.495168	-0.605773	-2.418828
H	-3.783399	0.152776	2.965254
H	-4.813126	1.542830	1.184484

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	1.424790
O1	C3	1.428873
O2	C5	1.409494
O2	C13	1.411908
C3	C7	1.539659
C3	C9	1.521880
C3	C6	1.539643
C4	C5	1.543349
C4	C8	1.540885
C4	C10	1.506797
C5	H21	1.097295
C5	C6	1.543245
C6	H22	1.091417
C6	H23	1.089800
C7	H24	1.089890
C7	C8	1.539923
C7	H25	1.090906
C8	H27	1.090657
C8	H26	1.091472
C9	H28	1.096847
C9	C12	1.525148
C9	C11	1.525823
C10	H29	1.090807
C10	H31	1.090922
C10	H30	1.089452
C11	H33	1.092240
C11	H34	1.091277
C11	H32	1.091172
C12	H37	1.091814
C12	H35	1.091475
C12	H36	1.090171
C13	H38	1.097982
C13	C14	1.508068
C13	H39	1.093052
C14	C15	1.403248
C14	C16	1.390079
C15	C17	1.391361
C15	C18	1.500674
C16	H40	1.084289
C16	C19	1.388779
C17	H41	1.083922
C17	C20	1.389275
C18	H42	1.092817
C18	H44	1.089959
C18	H43	1.089250
C19	H45	1.082570
C19	C20	1.385142
C20	H46	1.082755

Solvation input


CPCM Dielectric	-0.01914486Eh
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	-852.12169828	Eh
Nuclear Repulsion	1690.49796330	Eh
Electronic Energy	-2542.61966158	Eh
One Electron Energy	-4515.64357906	Eh
Two Electron Energy	1973.02391748	Eh
Potential Energy	-1700.18073740	Eh
Kinetic Energy	848.05903912	Eh
Virial Ratio	2.00479054
Dispersion correction	-0.024672898	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	9.49302	-9.86544	-0.37242
y	7.79504	-7.78047	0.01458
z	-0.42602	1.65074	1.22472
μ [Debye]			3.25395

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-852.12169828	Eh
Final Single Point Energy	-852.14637118
CPCM Dielectric	-0.01914486	Eh
Nuclear Repulsion	1690.4979633	Eh
Dispersion correction	-0.024672898	Eh

Report data

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