bitertanol_RS_CONF90_octanol

Title:	bitertanol_RS_CONF90_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/210430
Program:	Orca 4.2.1 - RELEASE
Author:	Pla Terrada, Paula
Formula:	C20H23N3O2
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

48
bitertanol_RS_CONF90_octanol
O	3.429003	2.081513	1.153663
O	1.208126	0.725941	1.137767
N	1.956584	-0.974072	-0.247951
N	2.381800	-1.924195	0.589075
N	1.283170	-2.833783	-1.137638
C	4.539506	0.951495	-0.616011
C	3.498139	0.830956	0.519397
C	2.077504	0.428672	0.068259
C	4.202200	2.098927	-1.570890
C	5.900424	1.226391	0.033564
C	4.658421	-0.345829	-1.419106
C	-0.127349	0.571414	0.874274
C	1.289210	-1.531625	-1.265492
C	-0.816291	-0.464815	1.485441
C	-0.789851	1.443965	0.021771
C	1.963229	-3.020069	0.013407
C	-2.855924	0.229851	0.378649
C	-2.170960	-0.625616	1.241804
C	-2.142030	1.268282	-0.221537
C	-4.294141	0.039954	0.102110
C	-4.830054	-1.241542	-0.037631
C	-5.148565	1.135381	-0.034554
C	-6.178316	-1.421948	-0.307552
C	-6.496744	0.954972	-0.305240
C	-7.017480	-0.324453	-0.443596
H	3.848532	0.058012	1.218196
H	1.780804	0.972539	-0.834828
H	3.240964	1.961885	-2.071860
H	4.179956	3.065436	-1.067451
H	4.956761	2.160846	-2.358185
H	5.916488	2.165034	0.586927
H	6.678207	1.284251	-0.730573
H	6.182274	0.426506	0.722948
H	3.796287	-0.530856	-2.060303
H	4.800885	-1.219050	-0.779582
H	5.525008	-0.285593	-2.080495
H	2.920290	1.994457	1.965942
H	0.843882	-0.956221	-2.062618
H	-0.298187	-1.137458	2.157262
H	-0.258704	2.259988	-0.452880
H	2.155549	-3.993926	0.436298
H	-2.699308	-1.426739	1.743190
H	-2.640118	1.943730	-0.905664
H	-4.185859	-2.108560	0.042146
H	-4.763529	2.139925	0.090688
H	-6.571723	-2.424042	-0.420345
H	-7.143171	1.817817	-0.401721
H	-8.069317	-0.465170	-0.656238

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	C7	1.403911
O1	H37	0.962375
O2	C8	1.409977
O2	C12	1.369964
N3	C8	1.443018
N3	C13	1.338523
N3	N4	1.335723
N4	C16	1.306727
N5	C16	1.349847
N5	C13	1.308434
C6	C7	1.545356
C6	C10	1.532845
C6	C9	1.530415
C6	C11	1.530409
C7	C8	1.543879
C7	H26	1.099335
C8	H27	1.095166
C9	H28	1.092578
C9	H30	1.092259
C9	H29	1.089993
C10	H33	1.092934
C10	H32	1.091879
C10	H31	1.089734
C11	H36	1.091804
C11	H35	1.091697
C11	H34	1.090249
C12	C15	1.388170
C12	C14	1.386339
C13	H38	1.079267
C14	C18	1.385765
C14	H39	1.082693
C15	C19	1.385082
C15	H40	1.083192
C16	H41	1.078991
C17	C20	1.476822
C17	C19	1.395782
C17	C18	1.395004
C18	H42	1.082745
C19	H43	1.082752
C20	C21	1.396052
C20	C22	1.395950
C21	C23	1.386800
C21	H44	1.083084
C22	C24	1.386869
C22	H45	1.083073
C23	C25	1.388236
C23	H46	1.082443
C24	C25	1.388250
C24	H47	1.082441
C25	H48	1.082303

Solvation input


CPCM Dielectric	-0.02924403Eh
Parameters:
Epsilon	9.8629
Refrac	1.0000
Epsilon function type	CPCM
Radii (Å):
O	1.6280
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1090.78401277	Eh
Nuclear Repulsion	2154.24162389	Eh
Electronic Energy	-3245.02563666	Eh
One Electron Energy	-5761.29312469	Eh
Two Electron Energy	2516.26748803	Eh
Potential Energy	-2176.79291319	Eh
Kinetic Energy	1086.00890042	Eh
Virial Ratio	2.00439694
Dispersion correction	-0.024990284	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	19.28679	-19.78195	-0.49516
y	7.30905	-6.64657	0.66248
z	-7.38146	6.87584	-0.50562
μ [Debye]			2.46400

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1090.78401277	Eh
Final Single Point Energy	-1090.80900306
CPCM Dielectric	-0.02924403	Eh
Nuclear Repulsion	2154.24162389	Eh
Dispersion correction	-0.024990284	Eh

Report data

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