bitertanol_RR_CONF45_octanol

Title:	bitertanol_RR_CONF45_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/210608
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_CONF45_octanol
O	-3.745050	-1.123293	-1.289751
O	-1.077393	-1.078911	-0.461139
N	-2.151569	0.987093	-0.451276
N	-2.069097	2.098604	0.288332
N	-2.230363	2.614446	-1.881196
C	-4.507667	-0.748855	1.020382
C	-3.361462	-1.146728	0.061023
C	-2.074795	-0.323105	0.169619
C	-5.030477	0.668159	0.791254
C	-5.655992	-1.737157	0.785633
C	-4.036637	-0.898301	2.468058
C	0.234693	-0.783201	-0.267716
C	-2.241016	1.311004	-1.747327
C	1.137317	-1.608655	-0.934007
C	0.713657	0.248425	0.531034
C	-2.128977	3.047245	-0.608044
C	3.002793	-0.377252	0.000331
C	2.496947	-1.406532	-0.797980
C	2.083482	0.437769	0.654520
C	4.455936	-0.160935	0.143731
C	5.000911	0.258332	1.359257
C	5.322133	-0.368239	-0.931813
C	6.365376	0.465536	1.494325
C	6.687334	-0.165358	-0.795759
C	7.215733	0.253258	0.417769
H	-3.059053	-2.160734	0.361054
H	-1.836722	-0.144630	1.220599
H	-4.320744	1.432160	1.107330
H	-5.280165	0.848351	-0.255646
H	-5.942320	0.824786	1.371847
H	-6.117084	-1.615396	-0.196492
H	-6.445656	-1.579366	1.522364
H	-5.328997	-2.776221	0.879985
H	-3.285068	-0.157406	2.746854
H	-3.614853	-1.888247	2.659999
H	-4.874401	-0.764495	3.154635
H	-4.259674	-1.911897	-1.484038
H	-2.296842	0.588109	-2.543465
H	0.767831	-2.419153	-1.549785
H	0.057925	0.929444	1.055342
H	-2.091582	4.090570	-0.335963
H	3.172702	-2.080341	-1.309685
H	2.428226	1.263595	1.264089
H	4.357713	0.404689	2.218221
H	4.927219	-0.672205	-1.893398
H	6.765573	0.786219	2.447671
H	7.339032	-0.326636	-1.644947
H	8.280850	0.413735	0.523329

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	1.404379
O1	H37	0.961500
O2	C8	1.401395
O2	C12	1.358833
N3	C8	1.451903
N3	C13	1.338905
N3	N4	1.337639
N4	C16	1.306520
N5	C16	1.348521
N5	C13	1.310342
C6	C7	1.546757
C6	C10	1.533133
C6	C11	1.529696
C6	C9	1.527664
C7	C8	1.531555
C7	H26	1.099854
C8	H27	1.092287
C9	H30	1.092281
C9	H29	1.091244
C9	H28	1.089643
C10	H33	1.093381
C10	H31	1.091788
C10	H32	1.091439
C11	H35	1.093040
C11	H34	1.091562
C11	H36	1.091394
C12	C14	1.392856
C12	C15	1.389842
C13	H38	1.076814
C14	C18	1.381286
C14	H39	1.082871
C15	C19	1.388352
C15	H40	1.081051
C16	H41	1.078867
C17	C20	1.476137
C17	C18	1.397354
C17	C19	1.391889
C18	H42	1.082823
C19	H43	1.082779
C20	C21	1.396526
C20	C22	1.396448
C21	C23	1.386702
C21	H44	1.083025
C22	C24	1.386883
C22	H45	1.083050
C23	C25	1.388215
C23	H46	1.082527
C24	C25	1.388198
C24	H47	1.082516
C25	H48	1.082298

Solvation input


CPCM Dielectric	-0.02955977Eh
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	-1090.78524652	Eh
Nuclear Repulsion	2136.08485186	Eh
Electronic Energy	-3226.87009837	Eh
One Electron Energy	-5725.34959085	Eh
Two Electron Energy	2498.47949248	Eh
Potential Energy	-2176.79359944	Eh
Kinetic Energy	1086.00835293	Eh
Virial Ratio	2.00439858
Dispersion correction	-0.024184024	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-19.48518	18.87083	-0.61436
y	-6.56500	4.79460	-1.77040
z	10.54580	-9.60479	0.94100
μ [Debye]			5.33004

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1090.78524652	Eh
Final Single Point Energy	-1090.80943054
CPCM Dielectric	-0.02955977	Eh
Nuclear Repulsion	2136.08485186	Eh
Dispersion correction	-0.024184024	Eh

Report data

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