bitertanol_RR_CONF58_octanol

Title:	bitertanol_RR_CONF58_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/210594
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_RR_CONF58_octanol
O	-3.563706	-0.746180	-1.780825
O	-1.061849	-0.979465	-0.736881
N	-2.042706	0.937438	0.158774
N	-2.303280	1.661368	-0.935736
N	-1.914864	3.001763	0.810129
C	-4.646719	-0.828056	0.429921
C	-3.383690	-1.082833	-0.431666
C	-2.065755	-0.509132	0.117551
C	-4.383144	-1.230149	1.882202
C	-5.153226	0.615364	0.383030
C	-5.748520	-1.736214	-0.127820
C	0.250671	-0.764223	-0.460282
C	-1.809715	1.754009	1.192309
C	0.756905	-0.410517	0.784083
C	1.124360	-0.949982	-1.528078
C	-2.214433	2.890975	-0.499493
C	3.013055	-0.407325	-0.113905
C	2.124439	-0.229858	0.942409
C	2.483933	-0.781718	-1.351089
C	4.464638	-0.206568	0.062770
C	5.382590	-1.080786	-0.522083
C	4.952725	0.864986	0.812466
C	6.746830	-0.889280	-0.362129
C	6.317182	1.057360	0.971163
C	7.220210	0.181162	0.384542
H	-3.223017	-2.167696	-0.408496
H	-1.920402	-0.855182	1.144119
H	-3.961099	-2.235668	1.956913
H	-3.707431	-0.544758	2.398031
H	-5.316456	-1.229770	2.448048
H	-5.313745	0.968654	-0.636766
H	-4.498163	1.323282	0.891088
H	-6.118609	0.676298	0.889753
H	-5.997772	-1.489791	-1.160246
H	-6.661062	-1.634038	0.462942
H	-5.456840	-2.789134	-0.097804
H	-3.450568	0.208933	-1.887966
H	-1.581506	1.401994	2.186446
H	0.124507	-0.298790	1.653786
H	0.730142	-1.221621	-2.499200
H	-2.374490	3.738859	-1.146633
H	2.497314	0.032952	1.924448
H	3.139588	-0.916266	-2.202325
H	5.029045	-1.931177	-1.092373
H	4.261780	1.570324	1.257914
H	7.441913	-1.582772	-0.817873
H	6.675137	1.900355	1.548219
H	8.284897	0.331618	0.507781

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	1.402131
O1	H37	0.967740
O2	C8	1.399677
O2	C12	1.358508
N3	C8	1.447341
N3	N4	1.337881
N3	C13	1.337635
N4	C16	1.307721
N5	C16	1.348008
N5	C13	1.309201
C6	C7	1.549995
C6	C11	1.532903
C6	C10	1.530428
C6	C9	1.529794
C7	C8	1.538741
C7	H26	1.096941
C8	H27	1.093032
C9	H28	1.093056
C9	H29	1.091984
C9	H30	1.091445
C10	H33	1.091992
C10	H31	1.091130
C10	H32	1.090128
C11	H36	1.092986
C11	H35	1.091867
C11	H34	1.090300
C12	C15	1.392130
C12	C14	1.389181
C13	H38	1.079028
C14	C18	1.388472
C14	H39	1.081108
C15	C19	1.381331
C15	H40	1.082716
C16	H41	1.078571
C17	C20	1.476012
C17	C19	1.396698
C17	C18	1.391737
C18	H42	1.082823
C19	H43	1.082862
C20	C21	1.396047
C20	C22	1.395887
C21	C23	1.386871
C21	H44	1.083231
C22	C24	1.387060
C22	H45	1.083204
C23	C25	1.388327
C23	H46	1.082485
C24	C25	1.388275
C24	H47	1.082481
C25	H48	1.082305

Solvation input


CPCM Dielectric	-0.03241110Eh
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	-1090.78495160	Eh
Nuclear Repulsion	2144.43082518	Eh
Electronic Energy	-3235.21577678	Eh
One Electron Energy	-5741.47475620	Eh
Two Electron Energy	2506.25897942	Eh
Potential Energy	-2176.79000854	Eh
Kinetic Energy	1086.00505694	Eh
Virial Ratio	2.00440136
Dispersion correction	-0.024766174	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-20.31082	20.35196	0.04114
y	-6.26264	5.75539	-0.50725
z	6.93396	-5.36381	1.57015
μ [Debye]			4.19540

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1090.7849516	Eh
Final Single Point Energy	-1090.80971777
CPCM Dielectric	-0.0324111	Eh
Nuclear Repulsion	2144.43082518	Eh
Dispersion correction	-0.024766174	Eh

Report data

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