bitertanol_RS_CONF74_water

Title:	bitertanol_RS_CONF74_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/210378
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_CONF74_water
O	3.898917	0.362864	1.441593
O	1.304349	0.398141	0.607696
N	2.251312	-1.644718	-0.009901
N	2.565683	-2.163226	1.183738
N	2.215078	-3.795363	-0.311370
C	3.859126	1.812062	-0.475953
C	3.624984	0.385278	0.063841
C	2.236791	-0.207181	-0.231888
C	5.334333	2.152383	-0.233945
C	3.605828	1.836767	-1.984371
C	2.993388	2.876832	0.199707
C	-0.028891	0.323558	0.353813
C	2.050743	-2.629844	-0.886641
C	-0.610347	-0.387809	-0.688076
C	-0.839339	1.037212	1.233322
C	2.526165	-3.449475	0.951694
C	-2.819118	0.310210	0.043944
C	-1.992196	-0.390519	-0.828267
C	-2.211270	1.030930	1.074905
C	-4.286971	0.290237	-0.108450
C	-5.042097	1.447484	0.090627
C	-4.954054	-0.888186	-0.448008
C	-6.422366	1.426707	-0.044939
C	-6.334574	-0.909323	-0.581789
C	-7.074920	0.247932	-0.380497
H	4.324332	-0.262915	-0.487560
H	1.995939	-0.076160	-1.290806
H	5.573808	3.118600	-0.682717
H	5.574410	2.216557	0.827076
H	5.996854	1.408834	-0.684364
H	3.922190	2.794917	-2.399895
H	2.550516	1.720315	-2.239314
H	4.165122	1.055711	-2.504797
H	1.937873	2.788054	-0.055130
H	3.317182	3.866828	-0.128546
H	3.081573	2.853400	1.285569
H	3.768999	-0.539952	1.766128
H	1.802809	-2.457286	-1.922333
H	-0.029089	-0.939949	-1.411849
H	-0.388840	1.591031	2.046890
H	2.734145	-4.169226	1.727227
H	-2.420946	-0.944122	-1.653867
H	-2.817860	1.581125	1.782906
H	-4.547360	2.379130	0.335818
H	-4.393103	-1.803900	-0.588094
H	-6.988369	2.336418	0.106985
H	-6.833172	-1.835368	-0.836452
H	-8.151838	0.231234	-0.483540

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	1.404899
O1	H37	0.968131
O2	C8	1.393113
O2	C12	1.359245
N3	C8	1.454648
N3	N4	1.338826
N3	C13	1.333932
N4	C16	1.307609
N5	C16	1.346011
N5	C13	1.310106
C6	C7	1.543345
C6	C9	1.533174
C6	C10	1.529737
C6	C11	1.529625
C7	C8	1.538032
C7	H26	1.101492
C8	H27	1.093839
C9	H30	1.093013
C9	H28	1.091934
C9	H29	1.089734
C10	H33	1.092566
C10	H32	1.091898
C10	H31	1.091236
C11	H35	1.092101
C11	H36	1.089689
C11	H34	1.089466
C12	C15	1.392718
C12	C14	1.389124
C13	H38	1.078844
C14	C18	1.388945
C14	H39	1.080077
C15	C19	1.381061
C15	H40	1.082385
C16	H41	1.078308
C17	C20	1.475878
C17	C19	1.397067
C17	C18	1.391249
C18	H42	1.082552
C19	H43	1.082558
C20	C21	1.396090
C20	C22	1.396059
C21	C23	1.387066
C21	H44	1.082981
C22	C24	1.387148
C22	H45	1.082969
C23	C25	1.388501
C23	H46	1.082134
C24	C25	1.388478
C24	H47	1.082133
C25	H48	1.081965

Solvation input


CPCM Dielectric	-0.03719344Eh
Parameters:
Epsilon	78.3550
Refrac	1.0000
Epsilon function type	CPCM
Radii (Å):
O	1.5200
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1090.77514527	Eh
Nuclear Repulsion	2136.97460526	Eh
Electronic Energy	-3227.74975053	Eh
One Electron Energy	-5726.65318624	Eh
Two Electron Energy	2498.90343571	Eh
Potential Energy	-2176.79621819	Eh
Kinetic Energy	1086.02107292	Eh
Virial Ratio	2.00437751
Dispersion correction	-0.023841863	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	13.46344	-13.73396	-0.27052
y	15.92822	-15.54434	0.38388
z	-7.16639	5.45187	-1.71452
μ [Debye]			4.51848

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1090.77514527	Eh
Final Single Point Energy	-1090.79898714
CPCM Dielectric	-0.03719344	Eh
Nuclear Repulsion	2136.97460526	Eh
Dispersion correction	-0.023841863	Eh

Report data

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