cinmethylin_CONF133_octanol

Title:	cinmethylin_CONF133_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/375226
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_CONF133_octanol
O	1.989983	0.829826	-1.054743
O	-0.477133	-0.464256	0.020570
C	2.553722	1.089882	0.230599
C	1.757331	-0.568006	-0.907294
C	0.880028	-0.628560	0.357859
C	1.454598	0.551732	1.169277
C	3.730664	0.097774	0.278755
C	3.151021	-1.091734	-0.509115
C	2.877387	2.568175	0.399017
C	1.178413	-1.174930	-2.158713
C	3.450261	2.838138	1.786955
C	3.813425	3.108515	-0.677944
C	-1.355954	-0.773416	1.082112
C	-2.771399	-0.711855	0.584243
C	-3.284421	-1.704623	-0.264541
C	-3.584600	0.348925	0.967776
C	-4.599678	-1.588418	-0.705667
C	-2.460799	-2.888484	-0.679373
C	-4.897449	0.448283	0.527401
C	-5.404230	-0.524955	-0.318358
H	1.012793	-1.588710	0.873304
H	0.685759	1.313336	1.328719
H	1.837408	0.256928	2.146044
H	4.012161	-0.158880	1.299954
H	4.617103	0.502130	-0.211841
H	3.740914	-1.304597	-1.402429
H	3.098209	-2.014457	0.069961
H	1.927470	3.110225	0.318054
H	0.980067	-2.236391	-2.004512
H	0.245414	-0.697911	-2.457008
H	1.882226	-1.091332	-2.988225
H	4.404367	2.327692	1.936392
H	3.630459	3.905579	1.925286
H	2.775070	2.520043	2.582834
H	3.955529	4.182598	-0.546109
H	3.422181	2.955757	-1.683910
H	4.802140	2.647907	-0.630043
H	-1.229272	-0.072393	1.917083
H	-1.132574	-1.774186	1.478219
H	-3.183294	1.110407	1.626796
H	-5.004361	-2.349563	-1.362658
H	-2.149805	-3.481724	0.183733
H	-3.025443	-3.545663	-1.339628
H	-1.552478	-2.593888	-1.204902
H	-5.515337	1.279418	0.842408
H	-6.424561	-0.462913	-0.675434

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	1.427422
O1	C4	1.424711
O2	C5	1.408065
O2	C13	1.412366
C3	C9	1.522654
C3	C6	1.542334
C3	C7	1.540062
C4	C10	1.506503
C4	C8	1.541171
C4	C5	1.540759
C5	H21	1.097815
C5	C6	1.543250
C6	H23	1.089737
C6	H22	1.093881
C7	H25	1.090854
C7	H24	1.089935
C7	C8	1.540018
C8	H26	1.091464
C8	H27	1.090658
C9	C11	1.525594
C9	C12	1.525772
C9	H28	1.096684
C10	H31	1.091069
C10	H29	1.090788
C10	H30	1.089502
C11	H33	1.091346
C11	H34	1.091096
C11	H32	1.092339
C12	H35	1.091434
C12	H37	1.091793
C12	H36	1.090126
C13	C14	1.501715
C13	H39	1.099245
C13	H38	1.097569
C14	C16	1.390557
C14	C15	1.403287
C15	C18	1.500655
C15	C17	1.392120
C16	C19	1.388299
C16	H40	1.084070
C17	H41	1.083858
C17	C20	1.388620
C18	H42	1.092521
C18	H43	1.089332
C18	H44	1.089961
C19	H45	1.082497
C19	C20	1.385398
C20	H46	1.082787

Solvation input


CPCM Dielectric	-0.02149623Eh
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	-852.12395323	Eh
Nuclear Repulsion	1630.57388794	Eh
Electronic Energy	-2482.69784116	Eh
One Electron Energy	-4395.77991736	Eh
Two Electron Energy	1913.08207620	Eh
Potential Energy	-1700.17119888	Eh
Kinetic Energy	848.04724566	Eh
Virial Ratio	2.00480717
Dispersion correction	-0.022671770	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	16.73509	-16.19262	0.54247
y	2.45435	-3.30362	-0.84928
z	1.92973	-0.71660	1.21313
μ [Debye]			4.00866

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-852.12395323	Eh
Final Single Point Energy	-852.146625
CPCM Dielectric	-0.02149623	Eh
Nuclear Repulsion	1630.57388794	Eh
Dispersion correction	-0.022671770	Eh

Report data

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