cinmethylin_CONF203_octanol

Title:	cinmethylin_CONF203_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/375209
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_CONF203_octanol
O	2.061002	0.111998	-1.065418
O	-0.300053	-0.821892	0.442903
C	2.516064	1.004029	-0.048909
C	1.978324	-1.078428	-0.286482
C	1.035992	-0.658418	0.856180
C	1.443780	0.817312	1.046416
C	3.787806	0.297844	0.465023
C	3.392544	-1.181632	0.313309
C	2.694121	2.421708	-0.587273
C	1.548972	-2.260551	-1.116214
C	3.729354	2.503683	-1.708612
C	1.386602	3.045740	-1.075226
C	-1.244001	-0.545150	1.454711
C	-2.623573	-0.740144	0.896167
C	-3.145302	0.145065	-0.059399
C	-3.389656	-1.818022	1.325254
C	-4.425330	-0.089670	-0.553396
C	-2.361156	1.330037	-0.542966
C	-4.667748	-2.036756	0.828692
C	-5.184701	-1.168077	-0.118497
H	1.216644	-1.260965	1.756108
H	0.585137	1.469079	0.880669
H	1.827378	1.035986	2.043053
H	4.021121	0.582716	1.491239
H	4.661470	0.532089	-0.142279
H	4.056085	-1.701104	-0.380377
H	3.405688	-1.738233	1.251205
H	3.060818	3.018107	0.256447
H	1.453799	-3.146639	-0.487252
H	0.592108	-2.097526	-1.611081
H	2.293075	-2.481170	-1.883010
H	3.853334	3.539745	-2.027693
H	4.714308	2.146336	-1.409430
H	3.418473	1.930777	-2.584153
H	0.948107	2.469682	-1.892037
H	1.571149	4.052843	-1.452626
H	0.636598	3.138311	-0.290083
H	-1.130357	0.480295	1.831116
H	-1.090852	-1.211642	2.314044
H	-2.978739	-2.497666	2.062985
H	-4.838294	0.588165	-1.291404
H	-1.437132	1.031861	-1.038792
H	-2.941676	1.920567	-1.250779
H	-2.082994	1.990478	0.281571
H	-5.250007	-2.879554	1.178638
H	-6.178403	-1.324398	-0.519131

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	1.425023
O1	C3	1.426917
O2	C13	1.411162
O2	C5	1.408026
C3	C6	1.544148
C3	C9	1.526877
C3	C7	1.542774
C4	C8	1.539616
C4	C10	1.506723
C4	C5	1.539505
C5	H21	1.097984
C5	C6	1.542809
C6	H23	1.090069
C6	H22	1.090660
C7	H24	1.090279
C7	H25	1.089484
C7	C8	1.538863
C8	H27	1.090700
C8	H26	1.091484
C9	C12	1.528764
C9	H28	1.096368
C9	C11	1.528342
C10	H29	1.090781
C10	H31	1.091026
C10	H30	1.089522
C11	H32	1.091150
C11	H33	1.089652
C11	H34	1.091531
C12	H36	1.091213
C12	H35	1.091467
C12	H37	1.089736
C13	H38	1.098241
C13	C14	1.501071
C13	H39	1.098235
C14	C16	1.390259
C14	C15	1.403176
C15	C18	1.500960
C15	C17	1.391979
C16	H40	1.083981
C16	C19	1.388502
C17	H41	1.083815
C17	C20	1.388792
C18	H44	1.092437
C18	H43	1.089371
C18	H42	1.090217
C19	C20	1.385284
C19	H45	1.082495
C20	H46	1.082768

Solvation input


CPCM Dielectric	-0.02098822Eh
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	-852.12157157	Eh
Nuclear Repulsion	1655.67371897	Eh
Electronic Energy	-2507.79529054	Eh
One Electron Energy	-4446.12111636	Eh
Two Electron Energy	1938.32582582	Eh
Potential Energy	-1700.17595741	Eh
Kinetic Energy	848.05438584	Eh
Virial Ratio	2.00479590
Dispersion correction	-0.023617544	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	13.49659	-12.91946	0.57713
y	9.14775	-8.83485	0.31289
z	-2.75830	4.12897	1.37067
μ [Debye]			3.86295

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-852.12157157	Eh
Final Single Point Energy	-852.14518911
CPCM Dielectric	-0.02098822	Eh
Nuclear Repulsion	1655.67371897	Eh
Dispersion correction	-0.023617544	Eh

Report data

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