bitertanol_RR_CONF9_water

Title:	bitertanol_RR_CONF9_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/210513
Program:	Orca 4.2.1 - RELEASE
Author:	Pla Terrada, Paula
Formula:	C20H23N3O2
Calculation type:	Single point
Method:

JOB |

Atomic coordinates [Å]

48
bitertanol_RR_CONF9_water
O	-4.573613	0.550481	-0.241970
O	-1.257575	-0.549422	-0.716327
N	-2.142236	1.568453	-0.371074
N	-2.237973	2.552315	0.526804
N	-2.214885	3.383081	-1.556098
C	-3.923679	-1.637417	0.663085
C	-3.579098	-0.443552	-0.258288
C	-2.187223	0.176915	0.028477
C	-2.797263	-2.673081	0.672989
C	-4.182719	-1.174482	2.099965
C	-5.188480	-2.304902	0.117352
C	0.071945	-0.460893	-0.432501
C	-2.144340	2.074880	-1.604319
C	0.628983	0.400055	0.504547
C	0.895261	-1.311556	-1.164551
C	-2.273719	3.617275	-0.231578
C	2.848398	-0.429268	-0.036672
C	2.004617	0.404885	0.691624
C	2.262280	-1.291214	-0.967461
C	4.310808	-0.393245	0.156905
C	5.178015	-0.554829	-0.925551
C	4.862767	-0.187498	1.423002
C	6.552809	-0.510142	-0.748120
C	6.237424	-0.140450	1.600111
C	7.089092	-0.301184	0.515331
H	-3.546995	-0.805975	-1.291487
H	-1.957270	0.166484	1.098969
H	-1.888331	-2.311026	1.155613
H	-3.120222	-3.551543	1.233917
H	-2.537358	-3.006374	-0.332559
H	-4.375946	-2.038580	2.737092
H	-5.059853	-0.529595	2.188392
H	-3.332081	-0.646830	2.536459
H	-6.040173	-1.624184	0.100684
H	-5.464656	-3.159964	0.736835
H	-5.034334	-2.672721	-0.899641
H	-4.747446	0.823820	0.666046
H	-2.082702	1.475152	-2.498263
H	0.031531	1.088168	1.086361
H	0.459013	-1.992786	-1.884000
H	-2.338986	4.607521	0.190368
H	2.418507	1.103034	1.407837
H	2.877752	-1.974786	-1.538367
H	4.777860	-0.695587	-1.921835
H	4.214803	-0.081240	2.284053
H	7.206059	-0.629418	-1.602589
H	6.643235	0.015702	2.591046
H	8.161522	-0.263684	0.653442

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	1.406210
O1	H37	0.964067
O2	C8	1.395186
O2	C12	1.362358
N3	C8	1.448462
N3	N4	1.335416
N3	C13	1.333179
N4	C16	1.307884
N5	C16	1.346351
N5	C13	1.310989
C6	C7	1.546925
C6	C10	1.531677
C6	C11	1.530713
C6	C9	1.530200
C7	C8	1.550655
C7	H26	1.095391
C8	H27	1.094961
C9	H29	1.091164
C9	H28	1.090948
C9	H30	1.090762
C10	H32	1.092274
C10	H33	1.092030
C10	H31	1.090840
C11	H36	1.092395
C11	H35	1.091404
C11	H34	1.090429
C12	C15	1.391896
C12	C14	1.389094
C13	H38	1.078243
C14	C18	1.388305
C14	H39	1.081183
C15	C19	1.381303
C15	H40	1.082586
C16	H41	1.078372
C17	C20	1.475606
C17	C19	1.397445
C17	C18	1.392190
C18	H42	1.082441
C19	H43	1.082594
C20	C22	1.396421
C20	C21	1.396377
C21	C23	1.386916
C21	H44	1.082829
C22	C24	1.386818
C22	H45	1.082847
C23	C25	1.388370
C23	H46	1.082164
C24	C25	1.388496
C24	H47	1.082136
C25	H48	1.081937

Solvation input


CPCM Dielectric	-0.03356562Eh
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	-1090.77391798	Eh
Nuclear Repulsion	2134.74535263	Eh
Electronic Energy	-3225.51927060	Eh
One Electron Energy	-5722.05278182	Eh
Two Electron Energy	2496.53351122	Eh
Potential Energy	-2176.79383261	Eh
Kinetic Energy	1086.01991463	Eh
Virial Ratio	2.00437746
Dispersion correction	-0.024262986	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-13.92511	14.09693	0.17182
y	-15.79251	14.09142	-1.70109
z	8.19662	-7.20398	0.99265
μ [Debye]			5.02517

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1090.77391798	Eh
CPCM Dielectric	-0.03356562	Eh
Nuclear Repulsion	2134.74535263	Eh
Dispersion correction	-0.024262986	Eh

Report data

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