bitertanol_RS_CONF54_octanol

Title:	bitertanol_RS_CONF54_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/210455
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_CONF54_octanol
O	2.945249	2.483896	0.478013
O	1.053478	0.718493	0.901330
N	2.175856	-1.013522	-0.147557
N	2.168698	-1.619583	-1.338033
N	2.333038	-3.125998	0.307816
C	4.630511	0.891019	-0.305774
C	3.318405	1.125960	0.487450
C	2.052491	0.423872	-0.031364
C	5.668375	1.882954	0.238330
C	5.192859	-0.515630	-0.077195
C	4.445533	1.139625	-1.802314
C	-0.258223	0.527270	0.604842
C	2.269047	-1.925759	0.827668
C	-0.745649	0.041666	-0.602144
C	-1.146851	0.857831	1.624699
C	2.270299	-2.883744	-1.018086
C	-3.021629	0.217462	0.234793
C	-2.116373	-0.106322	-0.771908
C	-2.506333	0.706478	1.437581
C	-4.475157	0.046642	0.043879
C	-5.376792	0.994281	0.532606
C	-4.982821	-1.068629	-0.625317
C	-6.742912	0.832829	0.355523
C	-6.348848	-1.229812	-0.803031
C	-7.235086	-0.279510	-0.313809
H	3.489684	0.777467	1.518334
H	1.804372	0.793478	-1.031074
H	5.429900	2.919911	-0.002969
H	5.782135	1.801872	1.323269
H	6.646153	1.677349	-0.199781
H	4.634655	-1.297338	-0.589319
H	5.241997	-0.768463	0.984349
H	6.212502	-0.569123	-0.464243
H	4.027390	2.127729	-2.002377
H	3.797954	0.396202	-2.271047
H	5.408342	1.085916	-2.315209
H	3.500017	2.964066	1.098700
H	2.283928	-1.680415	1.878090
H	-0.094144	-0.225889	-1.423133
H	-0.762401	1.228693	2.566707
H	2.294531	-3.661569	-1.765233
H	-2.478313	-0.469167	-1.725880
H	-3.174499	0.953355	2.253180
H	-5.008346	1.878167	1.039055
H	-4.305980	-1.830971	-0.991563
H	-7.424691	1.583135	0.735372
H	-6.721760	-2.106197	-1.317576
H	-8.301146	-0.405164	-0.452461

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	1.408306
O1	H37	0.961032
O2	C8	1.398123
O2	C12	1.358319
N3	C8	1.447350
N3	C13	1.338628
N3	N4	1.335887
N4	C16	1.307972
N5	C16	1.349311
N5	C13	1.309547
C6	C7	1.551136
C6	C9	1.535300
C6	C10	1.532040
C6	C11	1.528285
C7	C8	1.537737
C7	H26	1.101592
C8	H27	1.094345
C9	H29	1.093896
C9	H28	1.091043
C9	H30	1.090992
C10	H32	1.092344
C10	H33	1.091943
C10	H31	1.088545
C11	H36	1.092221
C11	H35	1.091672
C11	H34	1.091429
C12	C15	1.392494
C12	C14	1.389320
C13	H38	1.078796
C14	C18	1.389102
C14	H39	1.081697
C15	C19	1.380620
C15	H40	1.082922
C16	H41	1.078808
C17	C20	1.475931
C17	C19	1.396913
C17	C18	1.392039
C18	H42	1.082922
C19	H43	1.082865
C20	C21	1.396359
C20	C22	1.396200
C21	C23	1.386978
C21	H44	1.083281
C22	C24	1.386936
C22	H45	1.083243
C23	C25	1.388358
C23	H46	1.082620
C24	C25	1.388463
C24	H47	1.082530
C25	H48	1.082357

Solvation input


CPCM Dielectric	-0.03087520Eh
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	-1090.78366460	Eh
Nuclear Repulsion	2135.65389813	Eh
Electronic Energy	-3226.43756273	Eh
One Electron Energy	-5724.36654966	Eh
Two Electron Energy	2497.92898693	Eh
Potential Energy	-2176.77268336	Eh
Kinetic Energy	1085.98901876	Eh
Virial Ratio	2.00441500
Dispersion correction	-0.024458912	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	21.09719	-20.22647	0.87071
y	6.87610	-5.92847	0.94762
z	-3.12712	3.72755	0.60043
μ [Debye]			3.60957

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1090.7836646	Eh
Final Single Point Energy	-1090.80812351
CPCM Dielectric	-0.0308752	Eh
Nuclear Repulsion	2135.65389813	Eh
Dispersion correction	-0.024458912	Eh

Report data

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