bitertanol_RR_CONF44_octanol

Title:	bitertanol_RR_CONF44_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/210609
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_CONF44_octanol
O	-3.796798	-0.734074	-1.501248
O	-1.082824	-0.910754	-0.723687
N	-2.164766	1.095292	-0.265597
N	-2.090397	2.027058	0.691466
N	-2.220715	2.986640	-1.323714
C	-4.474036	-0.996343	0.853501
C	-3.364564	-1.107511	-0.217819
C	-2.080713	-0.316788	0.060789
C	-5.651314	-1.859076	0.383132
C	-3.963380	-1.572050	2.176264
C	-4.971103	0.432410	1.066679
C	0.229504	-0.682134	-0.452702
C	-2.232754	1.684583	-1.466675
C	0.704289	0.146534	0.556557
C	1.132787	-1.357139	-1.269915
C	-2.137607	3.142748	0.013568
C	2.994222	-0.380253	-0.066756
C	2.073683	0.285187	0.737485
C	2.491625	-1.206829	-1.075225
C	4.446540	-0.206042	0.129094
C	5.315628	-0.176976	-0.963496
C	4.987079	-0.054746	1.407871
C	6.679057	0.001043	-0.784152
C	6.349984	0.127727	1.587162
C	7.202624	0.157202	0.491969
H	-3.043475	-2.159501	-0.209225
H	-1.837024	-0.367878	1.124181
H	-6.403992	-1.932021	1.170052
H	-6.153219	-1.438572	-0.490432
H	-5.341632	-2.878951	0.138564
H	-3.619765	-2.603460	2.064051
H	-4.762537	-1.575852	2.919554
H	-3.141950	-0.994844	2.604979
H	-4.227317	1.069553	1.544804
H	-5.848392	0.427287	1.717452
H	-5.267540	0.904968	0.128565
H	-4.350692	-1.433645	-1.860229
H	-2.274985	1.145343	-2.397900
H	0.045095	0.708393	1.203634
H	0.762529	-2.008943	-2.051313
H	-2.103688	4.106288	0.497831
H	2.418564	0.955353	1.514698
H	3.170212	-1.761532	-1.710998
H	4.922922	-0.271436	-1.968421
H	4.341171	-0.097451	2.276307
H	7.332542	0.028082	-1.646708
H	6.747248	0.240351	2.587823
H	8.266166	0.300809	0.631809

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	1.404803
O1	H37	0.961803
O2	C8	1.401421
O2	C12	1.359377
N3	C8	1.451745
N3	C13	1.339580
N3	N4	1.337792
N4	C16	1.306346
N5	C16	1.348925
N5	C13	1.309937
C6	C7	1.546290
C6	C9	1.533473
C6	C10	1.530330
C6	C11	1.527696
C7	C8	1.533342
C7	H26	1.099934
C8	H27	1.092152
C9	H30	1.093555
C9	H29	1.091717
C9	H28	1.091370
C10	H31	1.092918
C10	H33	1.091655
C10	H32	1.091397
C11	H35	1.092322
C11	H36	1.091441
C11	H34	1.089850
C12	C15	1.392619
C12	C14	1.389502
C13	H38	1.076914
C14	C18	1.388236
C14	H39	1.081171
C15	C19	1.380919
C15	H40	1.082831
C16	H41	1.078921
C17	C20	1.475783
C17	C19	1.397441
C17	C18	1.391764
C18	H42	1.082647
C19	H43	1.082766
C20	C22	1.396547
C20	C21	1.396392
C21	C23	1.386648
C21	H44	1.083058
C22	C24	1.386705
C22	H45	1.083144
C23	C25	1.388162
C23	H46	1.082486
C24	C25	1.388276
C24	H47	1.082509
C25	H48	1.082266

Solvation input


CPCM Dielectric	-0.02964962Eh
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	-1090.78520020	Eh
Nuclear Repulsion	2134.87535797	Eh
Electronic Energy	-3225.66055817	Eh
One Electron Energy	-5722.92323412	Eh
Two Electron Energy	2497.26267594	Eh
Potential Energy	-2176.79187892	Eh
Kinetic Energy	1086.00667872	Eh
Virial Ratio	2.00440008
Dispersion correction	-0.024078763	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-19.19533	18.58387	-0.61145
y	-9.17564	7.23522	-1.94042
z	9.16287	-8.62476	0.53811
μ [Debye]			5.34906

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1090.7852002	Eh
Final Single Point Energy	-1090.80927896
CPCM Dielectric	-0.02964962	Eh
Nuclear Repulsion	2134.87535797	Eh
Dispersion correction	-0.024078763	Eh

Report data

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