Flupyrimin_CONF38_octanol

Title:	Flupyrimin_CONF38_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/352764
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C13H9ClF3N3O
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

30
Flupyrimin_CONF38_octanol
Cl	3.987554	3.477440	-0.802594
F	-0.712043	-4.039052	0.907553
F	1.113230	-3.099603	0.252675
F	0.115052	-4.520862	-1.018301
O	-1.255819	-2.477931	-1.944344
N	-1.738352	0.649710	0.824482
N	-1.078191	-1.420242	0.120717
N	2.485229	1.416798	-0.299440
C	-0.584452	0.667648	1.741082
C	0.574656	1.409368	1.138777
C	-1.917112	-0.403263	-0.033827
C	-2.563034	1.719881	0.841744
C	-3.010960	-0.308653	-0.927460
C	0.784742	2.757116	1.412767
C	-3.626084	1.821097	-0.000410
C	-3.845778	0.774050	-0.904966
C	1.468313	0.786797	0.276718
C	1.842772	3.423550	0.822831
C	2.650645	2.687867	-0.029420
C	-0.910294	-2.383005	-0.777224
C	-0.086753	-3.526312	-0.158757
H	-0.321862	-0.359501	1.973055
H	-0.908660	1.152686	2.659707
H	-2.326374	2.484383	1.567476
H	-3.187787	-1.113545	-1.621744
H	0.128567	3.287955	2.091833
H	-4.269634	2.686247	0.045128
H	1.366205	-0.266034	0.043375
H	-4.681317	0.816745	-1.591162
H	2.031372	4.468931	1.020856

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
Cl1	C19	1.734517
F2	C21	1.338248
F3	C21	1.338401
F4	C21	1.329914
O5	C20	1.220888
N6	C9	1.473758
N6	C12	1.351171
N6	C11	1.370183
N7	C20	1.327177
N7	C11	1.327373
N8	C19	1.309920
N8	C17	1.327772
C9	C10	1.502149
C9	H22	1.085265
C9	H23	1.088230
C10	C17	1.389015
C10	C14	1.391270
C11	C13	1.415639
C12	H24	1.080351
C12	C15	1.359979
C13	H25	1.077566
C13	C16	1.367360
C14	H26	1.083276
C14	C18	1.382601
C15	H27	1.079220
C15	C16	1.400998
C16	H29	1.082041
C17	H28	1.083203
C18	H30	1.080558
C18	C19	1.385720
C20	C21	1.538789

Solvation input


CPCM Dielectric	-0.04051799Eh
Parameters:
Epsilon	9.8629
Refrac	1.4295
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
F	1.7300
O	1.6280
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1500.16593891	Eh
Nuclear Repulsion	1780.81383146	Eh
Electronic Energy	-3280.97977037	Eh
One Electron Energy	-5599.32888775	Eh
Two Electron Energy	2318.34911738	Eh
Potential Energy	-2995.75683721	Eh
Kinetic Energy	1495.59089829	Eh
Virial Ratio	2.00305902
Dispersion correction	-0.014009458	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-17.31481	14.26448	-3.05033
y	18.47898	-14.25290	4.22608
z	6.73644	-3.95785	2.77860
μ [Debye]			15.01273

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1500.16593891	Eh
Final Single Point Energy	-1500.17994837
CPCM Dielectric	-0.04051799	Eh
Nuclear Repulsion	1780.81383146	Eh
Dispersion correction	-0.014009458	Eh

Report data

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