bitertanol_RS_CONF69_water

Title:	bitertanol_RS_CONF69_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/438625
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_RS_CONF69_water
O	4.005524	0.015714	1.249746
O	1.352878	0.377454	0.638747
N	2.224925	-1.610202	-0.181064
N	2.350120	-2.387807	-1.259834
N	2.244968	-3.631695	0.602965
C	3.843368	1.887025	-0.348738
C	3.639534	0.380784	-0.059544
C	2.231634	-0.159553	-0.298634
C	3.205189	2.802502	0.695923
C	5.356449	2.138222	-0.352366
C	3.295935	2.226865	-1.735771
C	0.009384	0.299289	0.425917
C	2.170446	-2.360969	0.920260
C	-0.786103	0.942968	1.369159
C	-0.586705	-0.359464	-0.642294
C	2.359475	-3.586646	-0.737898
C	-2.785423	0.284259	0.169073
C	-2.161490	0.933037	1.238064
C	-1.969976	-0.357912	-0.758573
C	-4.254631	0.280005	0.026540
C	-5.085148	0.230479	1.148149
C	-4.850108	0.325766	-1.236034
C	-6.465389	0.227272	1.011482
C	-6.230078	0.318945	-1.372976
C	-7.044607	0.270347	-0.249649
H	4.257444	-0.155500	-0.794802
H	1.930352	0.059664	-1.326487
H	3.539882	2.562761	1.705685
H	3.494225	3.836756	0.498593
H	2.117064	2.766444	0.683294
H	5.812326	1.943064	0.620463
H	5.568737	3.180228	-0.597192
H	5.865682	1.516114	-1.092203
H	2.204752	2.213227	-1.769968
H	3.664788	1.539802	-2.501479
H	3.607477	3.231472	-2.026878
H	4.963591	-0.056340	1.291721
H	2.062177	-1.963781	1.915692
H	-0.322417	1.461270	2.198703
H	-0.014296	-0.890075	-1.390214
H	2.444807	-4.468501	-1.352658
H	-2.754777	1.461015	1.973614
H	-2.411126	-0.894479	-1.588756
H	-4.652625	0.174694	2.139305
H	-4.231692	0.387019	-2.122785
H	-7.089875	0.182974	1.894155
H	-6.669181	0.360428	-2.361160
H	-8.121333	0.266639	-0.356158

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	1.407645
O1	H37	0.961689
O2	C12	1.362491
O2	C8	1.392577
N3	C13	1.333992
N3	C8	1.455421
N3	N4	1.335698
N4	C16	1.307562
N5	C13	1.311859
N5	C16	1.346497
C6	C10	1.533795
C6	C9	1.528623
C6	C11	1.529390
C6	C7	1.547237
C7	H26	1.100008
C7	C8	1.526863
C8	H27	1.093302
C9	H30	1.088796
C9	H28	1.090465
C9	H29	1.091862
C10	H33	1.092564
C10	H31	1.091928
C10	H32	1.091230
C11	H36	1.091346
C11	H34	1.091804
C11	H35	1.092894
C12	C14	1.391700
C12	C15	1.389371
C13	H38	1.077203
C14	H39	1.082490
C14	C18	1.381656
C15	H40	1.081011
C15	C19	1.388151
C16	H41	1.078369
C17	C20	1.476112
C17	C18	1.397479
C17	C19	1.392072
C18	H42	1.082490
C19	H43	1.082461
C20	C22	1.396703
C20	C21	1.396502
C21	H44	1.082857
C21	C23	1.386994
C22	H45	1.082829
C22	C24	1.386765
C23	C25	1.388453
C23	H46	1.082154
C24	H47	1.082146
C24	C25	1.388410
C25	H48	1.081987

Solvation input


CPCM Dielectric	-0.03484644Eh
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	-1090.77564293	Eh
Nuclear Repulsion	2139.83261938	Eh
Electronic Energy	-3230.60826230	Eh
One Electron Energy	-5732.71425493	Eh
Two Electron Energy	2502.10599262	Eh
Potential Energy	-2176.80092181	Eh
Kinetic Energy	1086.02527888	Eh
Virial Ratio	2.00437408
Dispersion correction	-0.024064245	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	14.23590	-13.52925	0.70665
y	17.58331	-16.02496	1.55835
z	-4.36270	3.75651	-0.60619
μ [Debye]			4.61410

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1090.77564293	Eh
Final Single Point Energy	-1090.79970717
CPCM Dielectric	-0.03484644	Eh
Nuclear Repulsion	2139.83261938	Eh
Dispersion correction	-0.024064245	Eh

Report data

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