cinmethylin_CONF191_octanol

Title:	cinmethylin_CONF191_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/375215
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_CONF191_octanol
O	2.044294	0.436051	-1.056773
O	-0.493702	-0.353998	0.363968
C	2.502234	1.203328	0.056223
C	1.838643	-0.806878	-0.391610
C	0.862505	-0.414055	0.743988
C	1.351572	1.009706	1.060188
C	3.699171	0.372885	0.555309
C	3.207905	-1.058321	0.270023
C	2.768114	2.647147	-0.345017
C	1.395271	-1.873348	-1.358773
C	3.219724	3.464490	0.861775
C	3.768381	2.778979	-1.489018
C	-1.238457	-1.539505	0.570760
C	-2.702152	-1.210501	0.490748
C	-3.312312	-0.906079	-0.735267
C	-3.461238	-1.199013	1.656194
C	-4.670338	-0.598953	-0.744664
C	-2.538069	-0.915455	-2.021452
C	-4.815712	-0.896321	1.632351
C	-5.420995	-0.592739	0.423688
H	0.974972	-1.092790	1.598632
H	0.548718	1.726252	0.868326
H	1.661855	1.129296	2.097901
H	3.915431	0.552399	1.608360
H	4.606462	0.597714	-0.007135
H	3.872092	-1.577690	-0.422916
H	3.126929	-1.677303	1.164698
H	1.811604	3.059615	-0.688640
H	1.262311	-2.824909	-0.843318
H	0.456892	-1.620608	-1.853475
H	2.150469	-2.024073	-2.132217
H	4.170306	3.103790	1.260936
H	3.361064	4.510623	0.585017
H	2.488668	3.442175	1.671529
H	3.866026	3.825315	-1.783732
H	3.460928	2.221488	-2.374198
H	4.764091	2.432675	-1.205133
H	-1.012474	-1.962203	1.557863
H	-0.981707	-2.308924	-0.165720
H	-2.983480	-1.435044	2.600213
H	-5.151591	-0.363992	-1.686971
H	-2.072466	-1.886682	-2.203730
H	-3.186244	-0.700221	-2.870130
H	-1.738858	-0.173716	-2.020784
H	-5.389529	-0.897164	2.550252
H	-6.476341	-0.353687	0.385709

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	1.427299
O1	C4	1.424643
O2	C5	1.409723
O2	C13	1.415221
C3	C6	1.539304
C3	C9	1.521939
C3	C7	1.539929
C4	C10	1.506433
C4	C8	1.541383
C4	C5	1.548140
C5	C6	1.538267
C5	H21	1.097154
C6	H23	1.089691
C6	H22	1.093080
C7	H25	1.090903
C7	C8	1.539831
C7	H24	1.089913
C8	H27	1.090935
C8	H26	1.091354
C9	C11	1.525893
C9	C12	1.525337
C9	H28	1.096867
C10	H31	1.091448
C10	H30	1.090487
C10	H29	1.090340
C11	H33	1.091314
C11	H34	1.091166
C11	H32	1.092264
C12	H35	1.091426
C12	H37	1.091767
C12	H36	1.090352
C13	C14	1.502348
C13	H38	1.097321
C13	H39	1.095595
C14	C15	1.402883
C14	C16	1.390902
C15	C17	1.392354
C15	C18	1.501270
C16	H40	1.084037
C16	C19	1.388089
C17	H41	1.083861
C17	C20	1.388730
C18	H42	1.092380
C18	H43	1.089363
C18	H44	1.090374
C19	C20	1.385423
C19	H45	1.082501
C20	H46	1.082748

Solvation input


CPCM Dielectric	-0.02117593Eh
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	-852.12222570	Eh
Nuclear Repulsion	1633.47748878	Eh
Electronic Energy	-2485.59971449	Eh
One Electron Energy	-4401.62049225	Eh
Two Electron Energy	1916.02077776	Eh
Potential Energy	-1700.17594476	Eh
Kinetic Energy	848.05371905	Eh
Virial Ratio	2.00479746
Dispersion correction	-0.022884726	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	16.45869	-15.88941	0.56928
y	5.29412	-6.02305	-0.72894
z	-2.30324	3.18528	0.88204
μ [Debye]			3.24856

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-852.1222257	Eh
Final Single Point Energy	-852.14511043
CPCM Dielectric	-0.02117593	Eh
Nuclear Repulsion	1633.47748878	Eh
Dispersion correction	-0.022884726	Eh

Report data

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