Flupyrimin_CONF12_octanol

Title:	Flupyrimin_CONF12_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/352776
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_CONF12_octanol
Cl	3.969399	3.449966	1.472309
F	0.588448	-3.302306	-1.509326
F	-0.140413	-4.749204	-0.093048
F	0.941871	-3.021363	0.598233
O	-2.303374	-3.291473	0.038307
N	-1.703562	0.791171	-0.715244
N	-1.053498	-1.370136	-0.367023
N	1.981847	3.441417	-0.201247
C	-0.502906	0.979687	-1.549097
C	0.646178	1.534024	-0.758447
C	-1.972336	-0.431388	-0.159928
C	-2.487562	1.871856	-0.509096
C	-3.151756	-0.522856	0.616952
C	1.411268	0.751355	0.103877
C	-3.612434	1.807390	0.252788
C	-3.942853	0.573310	0.825946
C	0.984085	2.874176	-0.870736
C	2.450395	1.329268	0.806901
C	2.677814	2.682702	0.606693
C	-1.277073	-2.664144	-0.173359
C	0.040898	-3.448112	-0.297621
H	-0.776491	1.666294	-2.348784
H	-0.249814	0.025504	-2.000756
H	-2.166403	2.785892	-0.987886
H	-3.407330	-1.467447	1.067792
H	1.199128	-0.301977	0.223928
H	-4.217782	2.689178	0.397363
H	0.429400	3.524398	-1.539051
H	-4.827686	0.481076	1.442010
H	3.062527	0.748073	1.481590

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	1.733833
F2	C21	1.337647
F3	C21	1.329498
F4	C21	1.340306
O5	C20	1.221326
N6	C12	1.350938
N6	C9	1.473914
N6	C11	1.369403
N7	C20	1.327384
N7	C11	1.329812
N8	C19	1.308734
N8	C17	1.328724
C9	H23	1.085595
C9	H22	1.088934
C9	C10	1.500937
C10	C17	1.386650
C10	C14	1.393390
C11	C13	1.415253
C12	C15	1.360132
C12	H24	1.080669
C13	C16	1.367879
C13	H25	1.077417
C14	C18	1.381308
C14	H26	1.081168
C15	C16	1.400229
C15	H27	1.079305
C16	H29	1.082114
C17	H28	1.084947
C18	C19	1.386934
C18	H30	1.080601
C20	C21	1.538536

Solvation input


CPCM Dielectric	-0.03561307Eh
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	-1500.16670574	Eh
Nuclear Repulsion	1778.57557214	Eh
Electronic Energy	-3278.74227788	Eh
One Electron Energy	-5594.39286982	Eh
Two Electron Energy	2315.65059194	Eh
Potential Energy	-2995.76091732	Eh
Kinetic Energy	1495.59421158	Eh
Virial Ratio	2.00305731
Dispersion correction	-0.014003440	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-16.97865	14.95611	-2.02254
y	15.15044	-12.12940	3.02104
z	-3.17887	2.63060	-0.54827
μ [Debye]			9.34537

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1500.16670574	Eh
Final Single Point Energy	-1500.18070918
CPCM Dielectric	-0.03561307	Eh
Nuclear Repulsion	1778.57557214	Eh
Dispersion correction	-0.014003440	Eh

Report data

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