Flupyrimin_CONF18_octanol

Title:	Flupyrimin_CONF18_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/352774
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_CONF18_octanol
Cl	4.109630	1.986416	1.560536
F	-0.456892	-3.627711	-1.576273
F	1.067071	-3.686195	-0.049213
F	1.142215	-2.184227	-1.585756
O	-0.668168	-2.245248	1.275541
N	-2.121326	1.073368	-0.606192
N	-1.066571	-0.955298	-0.607354
N	2.595213	1.263485	-0.424535
C	-1.008355	1.573922	-1.418681
C	0.252852	1.702584	-0.613515
C	-2.065058	-0.212260	-0.142640
C	-3.138704	1.911242	-0.299795
C	-3.111141	-0.625386	0.713505
C	0.283148	2.369005	0.606486
C	-4.159735	1.525873	0.511737
C	-4.134771	0.223740	1.029430
C	1.443506	1.166536	-1.078033
C	1.473140	2.467006	1.303260
C	2.593185	1.889134	0.726061
C	-0.558347	-1.961406	0.090965
C	0.319153	-2.868731	-0.786868
H	-1.309428	2.544328	-1.811205
H	-0.857960	0.908844	-2.267007
H	-3.087297	2.899376	-0.733417
H	-3.102139	-1.634018	1.095888
H	-0.613680	2.810649	1.024562
H	-4.956795	2.217526	0.738486
H	1.473404	0.638794	-2.024268
H	-4.930214	-0.116425	1.679484
H	1.526266	2.972831	2.256741

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	1.733614
F2	C21	1.342184
F3	C21	1.331076
F4	C21	1.335739
O5	C20	1.223048
N6	C12	1.353133
N6	C9	1.466082
N6	C11	1.367803
N7	C11	1.328548
N7	C20	1.325969
N8	C19	1.309699
N8	C17	1.327738
C9	H23	1.088395
C9	H22	1.089224
C9	C10	1.501829
C10	C14	1.390481
C10	C17	1.385923
C11	C13	1.413488
C12	C15	1.359999
C12	H24	1.080315
C13	C16	1.366983
C13	H25	1.078720
C14	H26	1.083576
C14	C18	1.382454
C15	H27	1.079400
C15	C16	1.401492
C16	H29	1.082133
C17	H28	1.083866
C18	H30	1.080651
C18	C19	1.386216
C20	C21	1.537477

Solvation input


CPCM Dielectric	-0.04408106Eh
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	-1500.16713440	Eh
Nuclear Repulsion	1825.36007296	Eh
Electronic Energy	-3325.52720736	Eh
One Electron Energy	-5689.03196311	Eh
Two Electron Energy	2363.50475575	Eh
Potential Energy	-2995.74369571	Eh
Kinetic Energy	1495.57656131	Eh
Virial Ratio	2.00306943
Dispersion correction	-0.014846822	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-22.05989	17.70229	-4.35760
y	18.57604	-14.33750	4.23854
z	0.85997	-1.41659	-0.55662
μ [Debye]			15.51615

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1500.1671344	Eh
Final Single Point Energy	-1500.18198122
CPCM Dielectric	-0.04408106	Eh
Nuclear Repulsion	1825.36007296	Eh
Dispersion correction	-0.014846822	Eh

Report data

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