bitertanol_RR_CONF56_octanol

Title:	bitertanol_RR_CONF56_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/210596
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_CONF56_octanol
O	-4.586147	0.519079	-0.011019
O	-1.267141	-0.659334	-0.542677
N	-2.177622	1.463300	-0.703141
N	-2.596995	1.524999	-1.970367
N	-1.897884	3.534358	-1.276201
C	-3.848341	-1.464957	1.093669
C	-3.583825	-0.461851	-0.052561
C	-2.196527	0.216782	0.025333
C	-2.765180	-2.543874	1.161726
C	-3.933566	-0.758069	2.448996
C	-5.186122	-2.154032	0.806201
C	0.065514	-0.493714	-0.325395
C	-1.763642	2.668827	-0.303293
C	0.907953	-1.079277	-1.265160
C	0.613864	0.163340	0.769252
C	-2.412235	2.783351	-2.271006
C	2.852079	-0.381105	-0.000500
C	2.278942	-1.024398	-1.099630
C	1.992474	0.212027	0.920180
C	4.315915	-0.345357	0.186286
C	4.875080	-0.490148	1.457528
C	5.175580	-0.177899	-0.900901
C	6.250067	-0.469076	1.636311
C	6.550854	-0.158423	-0.722362
C	7.094418	-0.304301	0.546762
H	-3.614416	-1.015723	-1.000851
H	-1.960580	0.472767	1.061247
H	-2.615608	-3.039543	0.200763
H	-1.799676	-2.164029	1.498487
H	-3.063924	-3.312014	1.878104
H	-2.983753	-0.310854	2.751952
H	-4.197931	-1.477694	3.226678
H	-4.691056	0.025772	2.462860
H	-5.412489	-2.881808	1.588244
H	-5.161097	-2.695066	-0.143150
H	-6.015300	-1.447894	0.766330
H	-4.702756	0.881678	-0.895066
H	-1.384889	2.864457	0.687591
H	0.482244	-1.591901	-2.118559
H	0.002892	0.635512	1.526560
H	-2.658045	3.178290	-3.244358
H	2.909685	-1.511478	-1.832617
H	2.395616	0.739856	1.775318
H	4.231679	-0.644146	2.315215
H	4.769006	-0.042462	-1.895723
H	6.662291	-0.591956	2.629682
H	7.199715	-0.022536	-1.578108
H	8.167707	-0.290482	0.685609

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	1.403068
O1	H37	0.962608
O2	C8	1.397846
O2	C12	1.360372
N3	C8	1.443897
N3	N4	1.336242
N3	C13	1.335872
N4	C16	1.306893
N5	C16	1.348408
N5	C13	1.309089
C6	C7	1.545973
C6	C11	1.532031
C6	C10	1.530969
C6	C9	1.530337
C7	C8	1.546352
C7	H26	1.098619
C8	H27	1.092848
C9	H30	1.092009
C9	H28	1.091563
C9	H29	1.090820
C10	H31	1.092670
C10	H32	1.092034
C10	H33	1.090133
C11	H35	1.092983
C11	H34	1.092012
C11	H36	1.089843
C12	C14	1.391311
C12	C15	1.389482
C13	H38	1.078692
C14	C18	1.382036
C14	H39	1.082729
C15	C19	1.387701
C15	H40	1.081549
C16	H41	1.078802
C17	C20	1.476138
C17	C18	1.396567
C17	C19	1.392256
C18	H42	1.082753
C19	H43	1.082769
C20	C21	1.396312
C20	C22	1.396081
C21	C23	1.386722
C21	H44	1.083193
C22	C24	1.386951
C22	H45	1.083197
C23	C25	1.388235
C23	H46	1.082504
C24	C25	1.388315
C24	H47	1.082491
C25	H48	1.082321

Solvation input


CPCM Dielectric	-0.02996431Eh
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	-1090.78577818	Eh
Nuclear Repulsion	2135.20500261	Eh
Electronic Energy	-3225.99078078	Eh
One Electron Energy	-5723.06093336	Eh
Two Electron Energy	2497.07015258	Eh
Potential Energy	-2176.79824514	Eh
Kinetic Energy	1086.01246696	Eh
Virial Ratio	2.00439526
Dispersion correction	-0.024038377	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-13.17736	13.57252	0.39516
y	-13.29806	12.52603	-0.77204
z	11.70389	-10.85017	0.85372
μ [Debye]			3.09332

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1090.78577818	Eh
Final Single Point Energy	-1090.80981655
CPCM Dielectric	-0.02996431	Eh
Nuclear Repulsion	2135.20500261	Eh
Dispersion correction	-0.024038377	Eh

Report data

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