bitertanol_RR_CONF86_octanol

Title:	bitertanol_RR_CONF86_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/438705
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_CONF86_octanol
O	-4.431852	0.871350	0.486677
O	-1.351293	-0.691720	-0.283369
N	-2.068301	1.484264	-0.660715
N	-2.072803	1.420736	-1.992691
N	-1.924384	3.546818	-1.304428
C	-4.004116	-1.527500	0.790575
C	-3.676968	-0.223277	0.018290
C	-2.235424	0.289208	0.144554
C	-3.464797	-2.759047	0.056889
C	-3.465641	-1.490261	2.220417
C	-5.531554	-1.663291	0.840585
C	-0.011743	-0.537271	-0.111604
C	-1.988892	2.756155	-0.262629
C	0.583937	0.472017	0.634306
C	0.785984	-1.493501	-0.733635
C	-1.977455	2.678488	-2.335223
C	2.783221	-0.416628	0.112380
C	1.967467	0.523727	0.734220
C	2.161303	-1.433247	-0.616075
C	4.253800	-0.333847	0.206783
C	5.028650	-1.482069	0.379830
C	4.903699	0.898421	0.115331
C	6.411152	-1.400277	0.457515
C	6.285990	0.980077	0.192024
C	7.045986	-0.169157	0.362583
H	-3.876544	-0.404697	-1.047281
H	-2.052718	0.590034	1.182849
H	-2.379988	-2.832882	0.076959
H	-3.857028	-3.666605	0.520611
H	-3.780612	-2.770769	-0.989504
H	-2.374341	-1.512314	2.258820
H	-3.814251	-2.361286	2.779402
H	-3.805179	-0.604680	2.761644
H	-5.804886	-2.626046	1.276320
H	-5.978508	-1.627609	-0.157306
H	-6.003242	-0.892822	1.451439
H	-5.294815	0.861007	0.063830
H	-1.979259	3.051709	0.775012
H	0.008581	1.223276	1.156384
H	0.324403	-2.278251	-1.319813
H	-1.941977	2.984987	-3.369173
H	2.408528	1.313691	1.329162
H	2.759470	-2.177827	-1.126395
H	4.547970	-2.448309	0.474226
H	4.326409	1.801418	-0.041881
H	6.993471	-2.301759	0.599138
H	6.770328	1.944567	0.107973
H	8.124917	-0.105883	0.420386

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	1.409768
O1	H37	0.961047
O2	C12	1.359320
O2	C8	1.388173
N3	C13	1.335097
N3	N4	1.333498
N3	C8	1.450706
N4	C16	1.307042
N5	C13	1.309448
N5	C16	1.348834
C6	C11	1.534277
C6	C9	1.531623
C6	C10	1.528329
C6	C7	1.550628
C7	C8	1.535133
C7	H26	1.099175
C8	H27	1.096328
C9	H30	1.093076
C9	H28	1.087504
C9	H29	1.092037
C10	H33	1.092001
C10	H32	1.092098
C10	H31	1.092198
C11	H36	1.090530
C11	H34	1.091546
C11	H35	1.093996
C12	C15	1.392001
C12	C14	1.389201
C13	H38	1.078955
C14	C18	1.388097
C14	H39	1.080736
C15	C19	1.381649
C15	H40	1.082818
C16	H41	1.079006
C17	C20	1.475929
C17	C19	1.396762
C17	C18	1.391548
C18	H42	1.082836
C19	H43	1.082880
C20	C22	1.396143
C20	C21	1.395977
C21	C23	1.387096
C21	H44	1.083321
C22	C24	1.386823
C22	H45	1.083228
C23	H46	1.082507
C23	C25	1.388410
C24	C25	1.388317
C24	H47	1.082538
C25	H48	1.082329

Solvation input


CPCM Dielectric	-0.03201073Eh
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	-1090.78472235	Eh
Nuclear Repulsion	2140.17939543	Eh
Electronic Energy	-3230.96411778	Eh
One Electron Energy	-5733.46783383	Eh
Two Electron Energy	2502.50371605	Eh
Potential Energy	-2176.79611185	Eh
Kinetic Energy	1086.01138950	Eh
Virial Ratio	2.00439529
Dispersion correction	-0.024111644	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-15.51921	14.90522	-0.61399
y	-14.02887	13.03070	-0.99818
z	8.87878	-7.86343	1.01535
μ [Debye]			3.94125

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1090.78472235	Eh
Final Single Point Energy	-1090.80883399
CPCM Dielectric	-0.03201073	Eh
Nuclear Repulsion	2140.17939543	Eh
Dispersion correction	-0.024111644	Eh

Report data

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