bitertanol_RS_CONF76_water

Title:	bitertanol_RS_CONF76_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/210376
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_CONF76_water
O	3.938090	0.324673	1.367738
O	1.313999	0.350422	0.609434
N	2.263482	-1.675154	-0.057894
N	2.626812	-2.205732	1.116526
N	2.228256	-3.821960	-0.383072
C	3.816809	1.809195	-0.518483
C	3.618294	0.368659	-0.000309
C	2.228490	-0.235980	-0.262255
C	2.979027	2.850749	0.225701
C	5.300109	2.154801	-0.341030
C	3.487673	1.867805	-2.011364
C	-0.024128	0.292166	0.373712
C	2.036862	-2.651667	-0.938551
C	-0.814011	1.010310	1.268109
C	-0.626616	-0.406805	-0.664237
C	2.587060	-3.489356	0.871194
C	-2.816457	0.318876	0.095821
C	-2.187508	1.023303	1.125563
C	-2.009690	-0.389027	-0.789335
C	-4.285422	0.326414	-0.044152
C	-5.016494	1.495964	0.172403
C	-4.977318	-0.835257	-0.391779
C	-6.397638	1.503636	0.045785
C	-6.358753	-0.827772	-0.517351
C	-7.075004	0.341516	-0.298818
H	4.306994	-0.260198	-0.586524
H	1.958018	-0.095298	-1.312380
H	3.276953	3.850984	-0.095389
H	1.912217	2.757686	0.025074
H	3.124228	2.801731	1.304931
H	5.511078	3.134822	-0.772272
H	5.944356	1.429861	-0.843845
H	5.592706	2.191922	0.708151
H	4.019873	1.100656	-2.578736
H	3.780907	2.835892	-2.420188
H	2.420847	1.755547	-2.213839
H	3.825532	-0.582832	1.682669
H	1.749898	-2.468909	-1.962298
H	-0.345124	1.553400	2.078639
H	-0.060256	-0.963560	-1.396292
H	2.826063	-4.217323	1.629860
H	-2.779241	1.577308	1.843125
H	-2.455760	-0.931637	-1.613051
H	-4.501417	2.415019	0.423250
H	-4.435105	-1.760215	-0.544658
H	-6.944638	2.422773	0.210111
H	-6.877240	-1.741199	-0.777924
H	-8.152609	0.346998	-0.395505

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	1.405616
O1	H37	0.967169
O2	C8	1.392840
O2	C12	1.359979
N3	C8	1.454032
N3	N4	1.338949
N3	C13	1.334350
N4	C16	1.307463
N5	C16	1.346309
N5	C13	1.309494
C6	C7	1.543715
C6	C10	1.533334
C6	C9	1.529877
C6	C11	1.529856
C7	C8	1.538102
C7	H26	1.101552
C8	H27	1.093485
C9	H28	1.091938
C9	H30	1.090057
C9	H29	1.089493
C10	H32	1.092435
C10	H31	1.091292
C10	H33	1.089849
C11	H34	1.092550
C11	H36	1.091657
C11	H35	1.091016
C12	C14	1.392692
C12	C15	1.388845
C13	H38	1.078799
C14	C18	1.380935
C14	H39	1.082479
C15	C19	1.388834
C15	H40	1.080113
C16	H41	1.078254
C17	C20	1.475638
C17	C18	1.397198
C17	C19	1.391223
C18	H42	1.082573
C19	H43	1.082549
C20	C21	1.396141
C20	C22	1.396082
C21	C23	1.386957
C21	H44	1.083001
C22	C24	1.387151
C22	H45	1.083012
C23	C25	1.388560
C23	H46	1.082139
C24	C25	1.388527
C24	H47	1.082163
C25	H48	1.081948

Solvation input


CPCM Dielectric	-0.03726525Eh
Parameters:
Epsilon	78.3550
Refrac	1.0000
Epsilon function type	CPCM
Radii (Å):
O	1.5200
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1090.77536236	Eh
Nuclear Repulsion	2136.93426746	Eh
Electronic Energy	-3227.70962983	Eh
One Electron Energy	-5726.56407266	Eh
Two Electron Energy	2498.85444283	Eh
Potential Energy	-2176.79958178	Eh
Kinetic Energy	1086.02421942	Eh
Virial Ratio	2.00437480
Dispersion correction	-0.023856850	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	13.03575	-13.37585	-0.34009
y	16.15024	-15.73972	0.41051
z	-7.24522	5.52658	-1.71864
μ [Debye]			4.57376

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1090.77536236	Eh
Final Single Point Energy	-1090.79921921
CPCM Dielectric	-0.03726525	Eh
Nuclear Repulsion	2136.93426746	Eh
Dispersion correction	-0.023856850	Eh

Report data

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