cinmethylin_CONF196_octanol

Title:	cinmethylin_CONF196_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/375213
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_CONF196_octanol
O	1.815251	0.880849	-0.911904
O	-0.289005	-0.313025	0.733669
C	2.709769	1.040431	0.189416
C	1.608072	-0.525798	-0.818268
C	1.074050	-0.663763	0.625949
C	1.919816	0.398999	1.347598
C	3.842318	0.071236	-0.188285
C	3.046689	-1.080421	-0.827914
C	3.117680	2.497001	0.353411
C	0.730812	-1.022408	-1.938038
C	1.929153	3.444850	0.477003
C	4.057776	2.660799	1.543557
C	-1.198288	-1.379526	0.651842
C	-2.535685	-0.904197	0.153348
C	-3.573502	-1.836557	0.002146
C	-2.761389	0.429570	-0.168975
C	-4.805422	-1.400915	-0.473967
C	-3.362114	-3.283253	0.336839
C	-3.999556	0.848611	-0.639832
C	-5.025692	-0.068164	-0.795459
H	1.240635	-1.672089	1.021414
H	1.265085	1.118056	1.843402
H	2.569385	-0.030542	2.110180
H	4.435336	-0.240363	0.671235
H	4.520412	0.537763	-0.906558
H	3.372475	-1.275894	-1.850817
H	3.127738	-2.019989	-0.278788
H	3.672509	2.772402	-0.551542
H	0.622576	-2.106415	-1.887423
H	-0.265403	-0.579186	-1.918959
H	1.180997	-0.786459	-2.904079
H	1.240719	3.362620	-0.364115
H	1.360417	3.270312	1.392676
H	2.276922	4.479135	0.509559
H	3.564502	2.402972	2.483421
H	4.391984	3.696246	1.628080
H	4.950789	2.040359	1.454393
H	-1.316981	-1.849578	1.640010
H	-0.832394	-2.172001	-0.012741
H	-1.968323	1.156509	-0.058224
H	-5.606566	-2.120520	-0.597238
H	-4.265790	-3.864937	0.159416
H	-2.563870	-3.727316	-0.263066
H	-3.082995	-3.422478	1.384028
H	-4.155048	1.891317	-0.886486
H	-5.992385	0.246808	-1.167371

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	1.424902
O1	C3	1.427773
O2	C5	1.411573
O2	C13	1.403893
C3	C7	1.537746
C3	C6	1.541702
C3	C9	1.521474
C4	C8	1.541856
C4	C10	1.506682
C4	C5	1.545955
C5	H21	1.095840
C5	C6	1.538038
C6	H22	1.091576
C6	H23	1.089943
C7	H24	1.089743
C7	C8	1.538982
C7	H25	1.092417
C8	H27	1.091282
C8	H26	1.091181
C9	H28	1.096641
C9	C11	1.525218
C9	C12	1.525470
C10	H30	1.090529
C10	H31	1.091592
C10	H29	1.090572
C11	H33	1.091962
C11	H34	1.091672
C11	H32	1.090038
C12	H36	1.091325
C12	H35	1.092309
C12	H37	1.091040
C13	H38	1.100687
C13	H39	1.097071
C13	C14	1.504349
C14	C16	1.390600
C14	C15	1.403289
C15	C18	1.499878
C15	C17	1.390717
C16	C19	1.389374
C16	H40	1.081508
C17	H41	1.083909
C17	C20	1.388561
C18	H44	1.092655
C18	H42	1.089250
C18	H43	1.092827
C19	H45	1.082706
C19	C20	1.384793
C20	H46	1.082599

Solvation input


CPCM Dielectric	-0.02089265Eh
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	-852.12231391	Eh
Nuclear Repulsion	1643.19287085	Eh
Electronic Energy	-2495.31518476	Eh
One Electron Energy	-4421.01890406	Eh
Two Electron Energy	1925.70371930	Eh
Potential Energy	-1700.17352963	Eh
Kinetic Energy	848.05121572	Eh
Virial Ratio	2.00480053
Dispersion correction	-0.022926296	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	12.95755	-12.11849	0.83906
y	0.96575	-2.40745	-1.44170
z	2.68126	-2.17323	0.50803
μ [Debye]			4.43223

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-852.12231391	Eh
Final Single Point Energy	-852.1452402
CPCM Dielectric	-0.02089265	Eh
Nuclear Repulsion	1643.19287085	Eh
Dispersion correction	-0.022926296	Eh

Report data

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