bitertanol_RS_CONF7_water

Title:	bitertanol_RS_CONF7_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/210382
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_CONF7_water
O	3.983172	0.256237	1.307751
O	1.368776	0.509272	0.518659
N	2.166046	-1.617382	0.033132
N	2.149356	-2.550476	-0.922687
N	2.091259	-3.500652	1.107838
C	3.981210	1.699374	-0.701229
C	3.666530	0.326234	-0.061168
C	2.246301	-0.202996	-0.297650
C	3.725686	1.625419	-2.207809
C	3.175770	2.858156	-0.109756
C	5.471991	1.974436	-0.476792
C	0.023923	0.405563	0.333741
C	2.132935	-2.196093	1.235344
C	-0.581376	-0.338989	-0.670570
C	-0.763173	1.118324	1.233133
C	2.105174	-3.657252	-0.228914
C	-2.774282	0.340892	0.127680
C	-1.966161	-0.361768	-0.762103
C	-2.140453	1.083683	1.127236
C	-4.245929	0.292704	0.022664
C	-4.873233	0.215583	-1.222802
C	-5.047102	0.314173	1.166267
C	-6.255268	0.156249	-1.321293
C	-6.429446	0.258401	1.067804
C	-7.040334	0.177158	-0.176314
H	4.325399	-0.394615	-0.556735
H	1.989337	-0.131320	-1.357415
H	4.099222	2.527143	-2.695465
H	4.235505	0.773737	-2.664144
H	2.664930	1.552664	-2.454665
H	3.280201	2.935490	0.975079
H	2.113261	2.798701	-0.341687
H	3.541993	3.799852	-0.522901
H	5.715968	2.087652	0.579609
H	5.763339	2.898281	-0.979314
H	6.094425	1.171928	-0.879467
H	3.476780	0.922998	1.784825
H	2.125584	-1.651834	2.164791
H	-0.014128	-0.918034	-1.385738
H	-0.292606	1.706309	2.010716
H	2.079676	-4.622268	-0.709615
H	-2.413887	-0.967395	-1.539513
H	-2.726817	1.662191	1.829704
H	-4.279390	0.219524	-2.128238
H	-4.589280	0.353865	2.146716
H	-6.719249	0.100571	-2.297307
H	-7.030238	0.269215	1.967815
H	-8.118601	0.130841	-0.252932

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	1.406805
O1	H37	0.963640
O2	C8	1.394179
O2	C12	1.361462
N3	C8	1.454766
N3	N4	1.335864
N3	C13	1.334660
N4	C16	1.306991
N5	C16	1.345965
N5	C13	1.311438
C6	C7	1.547325
C6	C11	1.532468
C6	C10	1.530147
C6	C9	1.529884
C7	C8	1.533968
C7	H26	1.095134
C8	H27	1.092827
C9	H29	1.092483
C9	H30	1.091528
C9	H28	1.091075
C10	H31	1.092590
C10	H33	1.091604
C10	H32	1.089152
C11	H36	1.092516
C11	H35	1.091284
C11	H34	1.090104
C12	C15	1.391565
C12	C14	1.389023
C13	H38	1.077100
C14	C18	1.387994
C14	H39	1.080985
C15	C19	1.381779
C15	H40	1.082495
C16	H41	1.078415
C17	C20	1.476176
C17	C19	1.397351
C17	C18	1.392302
C18	H42	1.082409
C19	H43	1.082569
C20	C21	1.396654
C20	C22	1.396484
C21	C23	1.386810
C21	H44	1.082811
C22	C24	1.386968
C22	H45	1.082800
C23	C25	1.388432
C23	H46	1.082119
C24	C25	1.388385
C24	H47	1.082168
C25	H48	1.081977

Solvation input


CPCM Dielectric	-0.03294750Eh
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	-1090.77638702	Eh
Nuclear Repulsion	2139.91969078	Eh
Electronic Energy	-3230.69607780	Eh
One Electron Energy	-5732.23752500	Eh
Two Electron Energy	2501.54144720	Eh
Potential Energy	-2176.80603623	Eh
Kinetic Energy	1086.02964921	Eh
Virial Ratio	2.00437073
Dispersion correction	-0.024217540	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	14.25858	-14.54167	-0.28308
y	16.42855	-14.47014	1.95841
z	-6.94278	6.41157	-0.53121
μ [Debye]			5.20771

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1090.77638702	Eh
Final Single Point Energy	-1090.80060456
CPCM Dielectric	-0.0329475	Eh
Nuclear Repulsion	2139.91969078	Eh
Dispersion correction	-0.024217540	Eh

Report data

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