bitertanol_RR_CONF7_water

Title:	bitertanol_RR_CONF7_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/210524
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_CONF7_water
O	-4.571097	0.527244	-0.287275
O	-1.252263	-0.604160	-0.672116
N	-2.149205	1.535258	-0.553291
N	-2.245609	2.607686	0.236631
N	-2.267501	3.211874	-1.923355
C	-3.901125	-1.550357	0.835437
C	-3.571331	-0.458753	-0.209872
C	-2.180444	0.195138	-0.004261
C	-2.772393	-2.578042	0.940552
C	-4.144635	-0.942127	2.219692
C	-5.170505	-2.273236	0.377618
C	0.077633	-0.492321	-0.396251
C	-2.178697	1.907135	-1.833556
C	0.891571	-1.456527	-0.983483
C	0.641528	0.495754	0.400465
C	-2.307831	3.585826	-0.629960
C	2.851044	-0.434777	0.005698
C	2.258081	-1.424873	-0.781509
C	2.016761	0.513625	0.590336
C	4.312553	-0.389089	0.205250
C	5.050385	-1.561241	0.381716
C	4.990374	0.831590	0.220582
C	6.423709	-1.513435	0.572144
C	6.363481	0.879365	0.410209
C	7.086131	-0.293077	0.588079
H	-3.547123	-0.928512	-1.199163
H	-1.941740	0.303998	1.058627
H	-1.860850	-2.168172	1.378476
H	-3.089003	-3.396341	1.589529
H	-2.517971	-3.010529	-0.028277
H	-5.013214	-0.280111	2.249550
H	-3.284426	-0.385311	2.597346
H	-4.345367	-1.735282	2.941474
H	-6.024321	-1.599723	0.297816
H	-5.437458	-3.056894	1.088510
H	-5.027562	-2.748254	-0.595275
H	-4.738369	0.891733	0.588066
H	-2.124969	1.215701	-2.659629
H	0.449805	-2.225268	-1.604749
H	0.048119	1.260858	0.881265
H	-2.380535	4.614875	-0.315458
H	2.872643	-2.175028	-1.262909
H	2.435694	1.284977	1.223934
H	4.546301	-2.519840	0.391127
H	4.443758	1.753055	0.061999
H	6.976314	-2.432724	0.716314
H	6.870313	1.835544	0.411022
H	8.157158	-0.256002	0.737262

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	1.406312
O1	H37	0.962836
O2	C8	1.395144
O2	C12	1.362803
N3	C8	1.448562
N3	N4	1.335430
N3	C13	1.333507
N4	C16	1.308285
N5	C16	1.346973
N5	C13	1.310837
C6	C7	1.546944
C6	C10	1.531471
C6	C11	1.530842
C6	C9	1.530105
C7	C8	1.550618
C7	H26	1.095425
C8	H27	1.094788
C9	H29	1.091342
C9	H28	1.091184
C9	H30	1.091057
C10	H31	1.092514
C10	H32	1.092074
C10	H33	1.091035
C11	H36	1.092060
C11	H35	1.091215
C11	H34	1.090408
C12	C14	1.391772
C12	C15	1.388894
C13	H38	1.078594
C14	C18	1.381718
C14	H39	1.082632
C15	C19	1.388393
C15	H40	1.081058
C16	H41	1.078489
C17	C20	1.475777
C17	C18	1.396993
C17	C19	1.391868
C18	H42	1.082666
C19	H43	1.082560
C20	C22	1.396329
C20	C21	1.396237
C21	C23	1.387288
C21	H44	1.083098
C22	C24	1.386962
C22	H45	1.083068
C23	C25	1.388643
C23	H46	1.082243
C24	C25	1.388698
C24	H47	1.082200
C25	H48	1.082002

Solvation input


CPCM Dielectric	-0.03332369Eh
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	-1090.77376855	Eh
Nuclear Repulsion	2134.69493679	Eh
Electronic Energy	-3225.46870534	Eh
One Electron Energy	-5721.94252708	Eh
Two Electron Energy	2496.47382175	Eh
Potential Energy	-2176.78791263	Eh
Kinetic Energy	1086.01414408	Eh
Virial Ratio	2.00438265
Dispersion correction	-0.024306754	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-13.74968	13.94893	0.19926
y	-14.89210	13.29596	-1.59615
z	9.94233	-8.76846	1.17388
μ [Debye]			5.06154

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1090.77376855	Eh
Final Single Point Energy	-1090.7980753
CPCM Dielectric	-0.03332369	Eh
Nuclear Repulsion	2134.69493679	Eh
Dispersion correction	-0.024306754	Eh

Report data

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