bitertanol_RR_CONF62_octanol

Title:	bitertanol_RR_CONF62_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/438707
Program:	Orca 4.2.1 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C20H23N3O2
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

48
bitertanol_RR_CONF62_octanol
O	-3.557409	-1.468371	-1.267709
O	-1.049502	-1.210108	-0.247868
N	-2.057073	0.892842	-0.233398
N	-2.333903	1.082790	-1.528525
N	-1.959675	3.040319	-0.517148
C	-4.631766	-0.625822	0.782981
C	-3.368206	-1.204196	0.096298
C	-2.056954	-0.436370	0.339894
C	-5.160999	0.656335	0.136583
C	-5.721496	-1.697850	0.670256
C	-4.355167	-0.373491	2.266248
C	0.260724	-0.882883	-0.099506
C	-1.833557	2.072727	0.355729
C	0.765494	-0.031411	0.875050
C	1.133849	-1.491388	-0.996977
C	-2.262826	2.382589	-1.654031
C	3.019019	-0.382008	0.041078
C	2.130830	0.214379	0.931228
C	2.491520	-1.248823	-0.918762
C	4.468190	-0.109524	0.105851
C	4.943509	1.183189	0.332999
C	5.396436	-1.138245	-0.064197
C	6.305599	1.439462	0.387345
C	6.758355	-0.882204	-0.008608
C	7.218975	0.407977	0.216745
H	-3.191149	-2.176699	0.571933
H	-1.900181	-0.315195	1.414863
H	-4.509235	1.518064	0.281906
H	-5.339713	0.539760	-0.933487
H	-6.120141	0.919503	0.587653
H	-5.971875	-1.916711	-0.368162
H	-6.636187	-1.364051	1.164193
H	-5.417341	-2.634778	1.144020
H	-5.286569	-0.154692	2.791652
H	-3.695472	0.479996	2.436605
H	-3.907805	-1.244251	2.752555
H	-3.447572	-0.648061	-1.769611
H	-1.597857	2.176981	1.403466
H	0.134293	0.431946	1.620329
H	0.740674	-2.151002	-1.760282
H	-2.438385	2.875106	-2.597388
H	2.502542	0.870928	1.707998
H	3.146671	-1.722647	-1.639184
H	4.244118	2.002563	0.446346
H	5.053294	-2.153479	-0.221951
H	6.653622	2.450587	0.555493
H	7.461460	-1.695334	-0.136060
H	8.281830	0.608003	0.258376

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	1.402177
O1	H37	0.967925
O2	C12	1.358595
O2	C8	1.399676
N3	C13	1.337594
N3	N4	1.337935
N3	C8	1.447573
N4	C16	1.307777
N5	C13	1.309219
N5	C16	1.347966
C6	C10	1.532796
C6	C11	1.529790
C6	C7	1.550043
C6	C9	1.530309
C7	C8	1.538921
C7	H26	1.096969
C8	H27	1.093078
C9	H28	1.090180
C9	H30	1.092097
C9	H29	1.091136
C10	H32	1.091813
C10	H33	1.093068
C10	H31	1.090368
C11	H36	1.093092
C11	H35	1.092089
C11	H34	1.091527
C12	C15	1.392149
C12	C14	1.389085
C13	H38	1.078970
C14	C18	1.388420
C14	H39	1.080997
C15	C19	1.381386
C15	H40	1.082733
C16	H41	1.078571
C17	C20	1.475988
C17	C19	1.396752
C17	C18	1.391734
C18	H42	1.082866
C19	H43	1.082931
C20	C21	1.395934
C20	C22	1.396003
C21	C23	1.387054
C21	H44	1.083222
C22	H45	1.083205
C22	C24	1.386892
C23	H46	1.082482
C23	C25	1.388280
C24	H47	1.082488
C24	C25	1.388352
C25	H48	1.082314

Solvation input


CPCM Dielectric	-0.03232914Eh
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	-1090.78505977	Eh
Nuclear Repulsion	2144.45834501	Eh
Electronic Energy	-3235.24340478	Eh
One Electron Energy	-5741.52769498	Eh
Two Electron Energy	2506.28429020	Eh
Potential Energy	-2176.78905767	Eh
Kinetic Energy	1086.00399790	Eh
Virial Ratio	2.00440243
Dispersion correction	-0.024764433	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-20.16665	20.23373	0.06708
y	-3.00108	3.20498	0.20391
z	9.12625	-7.48762	1.63864
μ [Debye]			4.20066

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1090.78505977	Eh
Final Single Point Energy	-1090.8098242
CPCM Dielectric	-0.03232914	Eh
Nuclear Repulsion	2144.45834501	Eh
Dispersion correction	-0.024764433	Eh

Report data

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