bitertanol_RR_CONF72_water

Title:	bitertanol_RR_CONF72_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/438672
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_RR_CONF72_water
O	-2.830428	-1.328739	-1.270366
O	-0.857467	0.647357	-0.998707
N	-2.903695	1.519921	-0.550122
N	-3.290726	2.540241	0.225892
N	-4.405068	2.564614	-1.719695
C	-3.590182	-1.128098	1.007267
C	-2.446910	-0.872181	0.003211
C	-1.928204	0.572688	-0.079508
C	-3.735627	-2.647436	1.148338
C	-3.211856	-0.552440	2.373245
C	-4.939819	-0.552466	0.569725
C	0.407652	0.332270	-0.612372
C	-3.578080	1.548880	-1.704604
C	1.379755	0.439536	-1.604468
C	0.776936	-0.066796	0.666815
C	-4.192394	3.127889	-0.513929
C	3.095293	-0.246726	-0.037633
C	2.700225	0.156069	-1.315968
C	2.108793	-0.350021	0.938379
C	4.507151	-0.552375	0.263908
C	5.537506	0.204423	-0.297832
C	4.846256	-1.604933	1.116488
C	6.864982	-0.082728	-0.016569
C	6.173712	-1.891291	1.398759
C	7.189287	-1.131895	0.833160
H	-1.592551	-1.458930	0.372397
H	-1.625506	0.931426	0.905347
H	-2.802945	-3.110341	1.478798
H	-4.499827	-2.884206	1.890678
H	-4.031445	-3.120954	0.212237
H	-3.934102	-0.872308	3.125983
H	-3.209107	0.538713	2.384197
H	-2.228569	-0.896651	2.704887
H	-5.718501	-0.915569	1.243666
H	-5.218856	-0.862187	-0.437512
H	-4.977328	0.535571	0.617841
H	-2.041812	-1.460420	-1.806844
H	-3.437018	0.839375	-2.501449
H	1.094148	0.741002	-2.604132
H	0.064370	-0.159643	1.474842
H	-4.715375	4.006900	-0.172277
H	3.431386	0.232284	-2.110667
H	2.372424	-0.642092	1.946848
H	5.302185	1.039538	-0.945964
H	4.067702	-2.220950	1.549019
H	7.647481	0.521520	-0.456575
H	6.414745	-2.717229	2.055131
H	8.224783	-1.355858	1.052723

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	1.406247
O1	H37	0.962841
O2	C12	1.359802
O2	C8	1.413145
N3	C13	1.337334
N3	C8	1.438857
N3	N4	1.339046
N4	C16	1.306013
N5	C13	1.309906
N5	C16	1.347732
C6	C11	1.531116
C6	C9	1.532789
C6	C7	1.542949
C6	C10	1.529839
C7	C8	1.537382
C7	H26	1.100228
C8	H27	1.090990
C9	H28	1.092420
C9	H29	1.091389
C9	H30	1.089960
C10	H32	1.091211
C10	H31	1.091132
C10	H33	1.093307
C11	H36	1.089746
C11	H35	1.090099
C11	H34	1.091964
C12	C15	1.389944
C12	C14	1.393106
C13	H38	1.076224
C14	C18	1.381024
C14	H39	1.082488
C15	H40	1.081332
C15	C19	1.388455
C16	H41	1.078376
C17	C20	1.475700
C17	C19	1.391564
C17	C18	1.397306
C18	H42	1.082567
C19	H43	1.082505
C20	C22	1.396339
C20	C21	1.396398
C21	H44	1.082990
C21	C23	1.386996
C22	C24	1.387017
C22	H45	1.082916
C23	H46	1.082139
C23	C25	1.388512
C24	H47	1.082171
C24	C25	1.388516
C25	H48	1.081952

Solvation input


CPCM Dielectric	-0.03340502Eh
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	-1090.77386170	Eh
Nuclear Repulsion	2128.74049558	Eh
Electronic Energy	-3219.51435728	Eh
One Electron Energy	-5709.72180897	Eh
Two Electron Energy	2490.20745169	Eh
Potential Energy	-2176.79078775	Eh
Kinetic Energy	1086.01692605	Eh
Virial Ratio	2.00438017
Dispersion correction	-0.024652874	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-10.61570	12.02556	1.40986
y	-12.75466	11.29197	-1.46269
z	11.39722	-10.63594	0.76128
μ [Debye]			5.51443

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1090.7738617	Eh
Final Single Point Energy	-1090.79851457
CPCM Dielectric	-0.03340502	Eh
Nuclear Repulsion	2128.74049558	Eh
Dispersion correction	-0.024652874	Eh

Report data

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