bitertanol_RS_CONF96_water

Title:	bitertanol_RS_CONF96_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/210362
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_CONF96_water
O	3.296524	2.200504	1.122181
O	1.157250	0.706406	1.149409
N	2.034731	-1.006128	-0.140277
N	2.510935	-1.901166	0.730872
N	1.557773	-2.933574	-1.020097
C	4.493694	1.042786	-0.581683
C	3.452583	0.922242	0.553956
C	2.065144	0.412754	0.111944
C	5.828124	1.441866	0.057863
C	4.704849	-0.290036	-1.305424
C	4.093644	2.106289	-1.607006
C	-0.170227	0.534740	0.843161
C	1.458417	-1.637258	-1.166393
C	-0.786699	1.307498	-0.131879
C	-0.898522	-0.410722	1.548178
C	2.207011	-3.034927	0.157458
C	-2.890922	0.189687	0.308216
C	-2.134256	1.128558	-0.394932
C	-2.250363	-0.570654	1.286520
C	-4.329328	0.016186	0.025638
C	-4.813106	0.092015	-1.281838
C	-5.238728	-0.220168	1.058064
C	-6.165587	-0.059702	-1.548581
C	-6.591478	-0.371524	0.791220
C	-7.061049	-0.290668	-0.512911
H	3.844582	0.214793	1.297287
H	1.755870	0.893636	-0.821239
H	5.775783	2.403626	0.566599
H	6.158997	0.695315	0.783490
H	6.602537	1.517995	-0.707317
H	3.871864	-0.560679	-1.954653
H	4.880626	-1.115369	-0.613243
H	5.583376	-0.215895	-1.948565
H	3.158776	1.867805	-2.118500
H	4.860927	2.179818	-2.379830
H	3.987892	3.095391	-1.162276
H	2.805670	2.115267	1.945352
H	1.000142	-1.117566	-1.993557
H	-0.232197	2.063701	-0.673528
H	-0.413015	-1.018883	2.300240
H	2.464640	-3.980629	0.607404
H	-2.605696	1.753742	-1.142265
H	-2.802433	-1.321104	1.837929
H	-4.125878	0.253253	-2.103045
H	-4.892615	-0.264809	2.083191
H	-6.518897	-0.002630	-2.569787
H	-7.281168	-0.544670	1.606879
H	-8.116484	-0.407057	-0.720611

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	1.407547
O1	H37	0.962192
O2	C8	1.409552
O2	C12	1.373118
N3	C8	1.441446
N3	N4	1.336699
N3	C13	1.335431
N4	C16	1.306364
N5	C16	1.348487
N5	C13	1.308323
C6	C7	1.545354
C6	C9	1.532641
C6	C10	1.531275
C6	C11	1.530479
C7	C8	1.542705
C7	H26	1.098494
C8	H27	1.094408
C9	H29	1.092406
C9	H30	1.091335
C9	H28	1.089282
C10	H32	1.091415
C10	H33	1.091301
C10	H31	1.090234
C11	H34	1.092007
C11	H35	1.091507
C11	H36	1.089629
C12	C14	1.388487
C12	C15	1.386132
C13	H38	1.079026
C14	C18	1.384603
C14	H39	1.082912
C15	C19	1.386188
C15	H40	1.082208
C16	H41	1.078507
C17	C20	1.476132
C17	C18	1.395865
C17	C19	1.394816
C18	H42	1.082413
C19	H43	1.082593
C20	C21	1.396168
C20	C22	1.395985
C21	C23	1.386858
C21	H44	1.082895
C22	C24	1.387100
C22	H45	1.082900
C23	C25	1.388456
C23	H46	1.082103
C24	C25	1.388450
C24	H47	1.082105
C25	H48	1.081956

Solvation input


CPCM Dielectric	-0.03419510Eh
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	-1090.77368758	Eh
Nuclear Repulsion	2148.55310511	Eh
Electronic Energy	-3239.32679269	Eh
One Electron Energy	-5749.95622367	Eh
Two Electron Energy	2510.62943098	Eh
Potential Energy	-2176.80461824	Eh
Kinetic Energy	1086.03093067	Eh
Virial Ratio	2.00436706
Dispersion correction	-0.024770525	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	18.88566	-19.39591	-0.51025
y	7.92594	-7.25952	0.66642
z	-7.41953	6.85688	-0.56265
μ [Debye]			2.56840

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1090.77368758	Eh
Final Single Point Energy	-1090.7984581
CPCM Dielectric	-0.0341951	Eh
Nuclear Repulsion	2148.55310511	Eh
Dispersion correction	-0.024770525	Eh

Report data

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