Flupyrimin_CONF16_water

Title:	Flupyrimin_CONF16_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/352756
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_CONF16_water
Cl	4.038692	1.328082	1.831843
F	1.217709	-1.868558	-1.744404
F	-0.301848	-3.396053	-1.755044
F	1.197426	-3.372603	-0.207544
O	-0.575700	-1.970396	1.106443
N	-2.152989	1.233684	-0.600926
N	-1.121956	-0.807499	-0.818142
N	2.580828	1.207629	-0.318645
C	-0.991024	1.820372	-1.277161
C	0.247004	1.721187	-0.434750
C	-2.129977	-0.096406	-0.303826
C	-3.164514	2.043585	-0.213233
C	-3.207850	-0.607503	0.442324
C	0.247900	2.031962	0.919869
C	-4.220881	1.567287	0.501673
C	-4.234899	0.208392	0.835813
C	1.444821	1.313142	-0.998560
C	1.419990	1.914501	1.644378
C	2.549227	1.495417	0.960117
C	-0.514396	-1.729602	-0.097891
C	0.418812	-2.594853	-0.957093
H	-1.233927	2.861985	-1.480052
H	-0.846129	1.326916	-2.236581
H	-3.081042	3.080612	-0.502125
H	-3.222184	-1.661439	0.675623
H	-0.655588	2.359332	1.420299
H	-5.015259	2.236193	0.794762
H	1.493075	1.060867	-2.051098
H	-5.060195	-0.202778	1.401232
H	1.451352	2.141424	2.700101

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	1.733901
F2	C21	1.336263
F3	C21	1.340895
F4	C21	1.331525
O5	C20	1.229699
N6	C11	1.363062
N6	C12	1.352564
N6	C9	1.466854
N7	C11	1.336518
N7	C20	1.318395
N8	C17	1.328130
N8	C19	1.311127
C9	H23	1.088568
C9	H22	1.088634
C9	C10	1.500736
C10	C17	1.385333
C10	C14	1.389811
C11	C13	1.407043
C12	C15	1.361566
C12	H24	1.079746
C13	C16	1.369433
C13	H25	1.079544
C14	C18	1.382934
C14	H26	1.083463
C15	H27	1.079061
C15	C16	1.399443
C16	H29	1.081607
C17	H28	1.083424
C18	H30	1.080291
C18	C19	1.385287
C20	C21	1.535501

Solvation input


CPCM Dielectric	-0.05760316Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
F	1.7300
O	1.5200
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1500.16291346	Eh
Nuclear Repulsion	1849.75346001	Eh
Electronic Energy	-3349.91637348	Eh
One Electron Energy	-5738.25029653	Eh
Two Electron Energy	2388.33392305	Eh
Potential Energy	-2995.74825042	Eh
Kinetic Energy	1495.58533696	Eh
Virial Ratio	2.00306073
Dispersion correction	-0.015604547	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-22.59357	17.79196	-4.80161
y	18.63075	-14.13753	4.49322
z	1.64812	-2.01026	-0.36214
μ [Debye]			16.74032

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1500.16291346	Eh
Final Single Point Energy	-1500.17851801
CPCM Dielectric	-0.05760316	Eh
Nuclear Repulsion	1849.75346001	Eh
Dispersion correction	-0.015604547	Eh

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