bitertanol_RR_CONF21_octanol

Title:	bitertanol_RR_CONF21_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/210625
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_CONF21_octanol
O	-3.772382	-0.917722	-1.480393
O	-1.079059	-0.973190	-0.638292
N	-2.121360	1.072344	-0.281106
N	-2.071978	2.051491	0.628073
N	-2.157458	2.906777	-1.435952
C	-4.506123	-0.882923	0.879437
C	-3.369877	-1.099081	-0.146331
C	-2.065018	-0.323610	0.114459
C	-4.029432	-1.321029	2.266136
C	-4.999163	0.564003	0.953069
C	-5.678437	-1.782948	0.471052
C	0.236791	-0.722476	-0.403908
C	-2.162075	1.598917	-1.512582
C	0.722164	0.156371	0.556669
C	1.132007	-1.428864	-1.203365
C	-2.102839	3.131009	-0.107314
C	3.005702	-0.398787	-0.064836
C	2.093073	0.306434	0.713960
C	2.493063	-1.267975	-1.031527
C	4.460078	-0.236556	0.127594
C	4.994897	-0.055090	1.404813
C	5.337023	-0.262680	-0.958685
C	6.360509	0.098472	1.589535
C	6.703348	-0.113172	-0.773757
C	7.221649	0.069299	0.501081
H	-3.080272	-2.152327	-0.056339
H	-1.825867	-0.331208	1.180354
H	-3.244553	-0.679840	2.670874
H	-4.857305	-1.285682	2.976252
H	-3.651183	-2.345938	2.258080
H	-5.285438	0.973401	-0.019804
H	-4.263850	1.236258	1.392859
H	-5.892605	0.615778	1.577763
H	-6.462462	-1.739439	1.228183
H	-5.374465	-2.826964	0.374890
H	-6.130466	-1.481772	-0.474222
H	-4.388275	-0.180422	-1.538381
H	-2.176176	1.011485	-2.416203
H	0.070719	0.746174	1.186186
H	0.754548	-2.116685	-1.949752
H	-2.082915	4.117691	0.328288
H	2.445114	1.014179	1.453731
H	3.165535	-1.849834	-1.649451
H	4.342091	-0.054314	2.269071
H	4.949360	-0.380554	-1.963169
H	6.752874	0.232219	2.589511
H	7.364169	-0.131361	-1.630974
H	8.287776	0.186730	0.645472

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	1.405213
O1	H37	0.962444
O2	C8	1.400251
O2	C12	1.359873
N3	C8	1.452010
N3	C13	1.339951
N3	N4	1.337077
N4	C16	1.306562
N5	C16	1.348533
N5	C13	1.310111
C6	C7	1.545956
C6	C11	1.533344
C6	C9	1.530394
C6	C10	1.530394
C7	C8	1.540138
C7	H26	1.096037
C8	H27	1.092421
C9	H30	1.092509
C9	H28	1.091316
C9	H29	1.091278
C10	H31	1.093637
C10	H33	1.091404
C10	H32	1.089049
C11	H35	1.091611
C11	H34	1.090796
C11	H36	1.090220
C12	C15	1.392669
C12	C14	1.389484
C13	H38	1.077871
C14	C18	1.388038
C14	H39	1.080990
C15	C19	1.381263
C15	H40	1.082897
C16	H41	1.078743
C17	C20	1.475994
C17	C19	1.397418
C17	C18	1.391672
C18	H42	1.082634
C19	H43	1.082871
C20	C21	1.396513
C20	C22	1.396323
C21	C23	1.386578
C21	H44	1.083097
C22	C24	1.386865
C22	H45	1.083127
C23	C25	1.388217
C23	H46	1.082493
C24	C25	1.388216
C24	H47	1.082514
C25	H48	1.082250

Solvation input


CPCM Dielectric	-0.02925211Eh
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	-1090.78441997	Eh
Nuclear Repulsion	2135.87526692	Eh
Electronic Energy	-3226.65968689	Eh
One Electron Energy	-5724.42055874	Eh
Two Electron Energy	2497.76087184	Eh
Potential Energy	-2176.79159093	Eh
Kinetic Energy	1086.00717095	Eh
Virial Ratio	2.00439891
Dispersion correction	-0.024373620	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-19.61137	18.97000	-0.64137
y	-6.89706	6.12270	-0.77436
z	9.62849	-8.66693	0.96157
μ [Debye]			3.53630

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1090.78441997	Eh
Final Single Point Energy	-1090.80879359
CPCM Dielectric	-0.02925211	Eh
Nuclear Repulsion	2135.87526692	Eh
Dispersion correction	-0.024373620	Eh

Report data

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