bitertanol_RS_CONF8_octanol

Title:	bitertanol_RS_CONF8_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/210435
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_CONF8_octanol
O	3.945276	0.130425	1.416100
O	1.346186	0.431170	0.616901
N	2.193242	-1.597563	-0.156704
N	2.106422	-2.356772	-1.252960
N	2.200941	-3.634614	0.580102
C	3.962069	1.814095	-0.392547
C	3.655178	0.366737	0.062965
C	2.248702	-0.149075	-0.271898
C	3.147075	2.879191	0.344497
C	5.450641	2.065153	-0.127579
C	3.711069	1.940125	-1.896626
C	0.006703	0.348877	0.392139
C	2.252118	-2.372876	0.932055
C	-0.798861	0.953955	1.352158
C	-0.577754	-0.275850	-0.702381
C	2.116868	-3.568691	-0.763444
C	-2.786762	0.304606	0.129405
C	-2.173431	0.929740	1.218133
C	-1.961015	-0.289077	-0.820886
C	-4.256521	0.264536	-0.001223
C	-5.069299	0.115016	1.124360
C	-4.869990	0.367093	-1.251413
C	-6.450012	0.069389	1.003972
C	-6.250676	0.318077	-1.372317
C	-7.047374	0.169338	-0.245154
H	4.335686	-0.279493	-0.502813
H	2.006561	0.063765	-1.316160
H	3.500165	3.871360	0.056337
H	2.083659	2.838892	0.111166
H	3.255292	2.819685	1.429968
H	6.080030	1.328796	-0.633094
H	5.692693	2.033848	0.935159
H	5.740004	3.050048	-0.498709
H	4.094529	2.893992	-2.263261
H	2.650442	1.912641	-2.153855
H	4.213082	1.151305	-2.462471
H	3.404374	0.706890	1.966801
H	2.319420	-1.992089	1.937622
H	-0.342992	1.449649	2.200093
H	0.004237	-0.774723	-1.465103
H	2.053997	-4.439202	-1.397652
H	-2.775384	1.424855	1.969577
H	-2.393960	-0.803415	-1.669651
H	-4.621112	0.010721	2.104881
H	-4.265913	0.505664	-2.139745
H	-7.060232	-0.053567	1.889593
H	-6.705074	0.404648	-2.350997
H	-8.124923	0.131451	-0.339356

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	1.403914
O1	H37	0.963410
O2	C8	1.393263
O2	C12	1.360700
N3	C8	1.454119
N3	C13	1.337899
N3	N4	1.336306
N4	C16	1.307089
N5	C16	1.347787
N5	C13	1.310905
C6	C7	1.548069
C6	C10	1.532672
C6	C9	1.530320
C6	C11	1.530078
C7	C8	1.535047
C7	H26	1.095814
C8	H27	1.092894
C9	H30	1.092474
C9	H28	1.091837
C9	H29	1.089459
C10	H31	1.092656
C10	H33	1.091552
C10	H32	1.090404
C11	H36	1.092902
C11	H35	1.091720
C11	H34	1.091478
C12	C14	1.391650
C12	C15	1.389190
C13	H38	1.077355
C14	C18	1.381301
C14	H39	1.082831
C15	C19	1.388391
C15	H40	1.081357
C16	H41	1.078871
C17	C20	1.476096
C17	C18	1.397246
C17	C19	1.391895
C18	H42	1.082661
C19	H43	1.082768
C20	C21	1.396389
C20	C22	1.396366
C21	C23	1.386702
C21	H44	1.083130
C22	C24	1.386836
C22	H45	1.083164
C23	C25	1.388217
C23	H46	1.082502
C24	C25	1.388289
C24	H47	1.082491
C25	H48	1.082322

Solvation input


CPCM Dielectric	-0.02785552Eh
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	-1090.78698196	Eh
Nuclear Repulsion	2138.21863709	Eh
Electronic Energy	-3229.00561905	Eh
One Electron Energy	-5728.83316739	Eh
Two Electron Energy	2499.82754835	Eh
Potential Energy	-2176.79565417	Eh
Kinetic Energy	1086.00867221	Eh
Virial Ratio	2.00439988
Dispersion correction	-0.024189542	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	14.16149	-14.40235	-0.24086
y	17.33960	-15.45333	1.88627
z	-4.33577	4.12699	-0.20877
μ [Debye]			4.86249

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1090.78698196	Eh
Final Single Point Energy	-1090.8111715
CPCM Dielectric	-0.02785552	Eh
Nuclear Repulsion	2138.21863709	Eh
Dispersion correction	-0.024189542	Eh

Report data

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