Flupyrimin_CONF23_water

Title:	Flupyrimin_CONF23_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/352749
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_CONF23_water
Cl	4.185062	2.002671	-0.802421
F	0.415686	-3.962874	-0.519436
F	0.168886	-3.035859	1.402779
F	1.611321	-2.250562	0.011241
O	-0.712539	-1.863910	-1.751354
N	-2.235136	0.950298	0.735105
N	-1.238964	-1.073388	0.365468
N	2.519328	1.013444	0.932931
C	-1.148010	1.226160	1.679853
C	0.163935	1.435600	0.981580
C	-2.194826	-0.208755	0.014351
C	-3.190669	1.886983	0.546947
C	-3.201078	-0.397116	-0.952024
C	0.288826	2.254327	-0.134827
C	-4.175804	1.721389	-0.378859
C	-4.173803	0.549338	-1.141974
C	1.314212	0.830701	1.461993
C	1.532106	2.433916	-0.712434
C	2.605533	1.788687	-0.120480
C	-0.643952	-1.843773	-0.523166
C	0.385523	-2.787509	0.113225
H	-1.078426	0.407567	2.393106
H	-1.427312	2.120054	2.235571
H	-3.122868	2.766300	1.169631
H	-3.210249	-1.311381	-1.523771
H	-0.571228	2.754169	-0.563483
H	-4.927379	2.485162	-0.504803
H	1.264982	0.172970	2.321960
H	-4.943456	0.383986	-1.883668
H	1.660078	3.058075	-1.584732

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	1.733708
F2	C21	1.335160
F3	C21	1.330999
F4	C21	1.342123
O5	C20	1.230266
N6	C9	1.466455
N6	C12	1.351231
N6	C11	1.365472
N7	C20	1.318030
N7	C11	1.335869
N8	C17	1.328761
N8	C19	1.310766
C9	H23	1.088981
C9	H22	1.087964
C9	C10	1.500883
C10	C14	1.390063
C10	C17	1.385582
C11	C13	1.407801
C12	C15	1.361995
C12	H24	1.079597
C13	C16	1.370420
C13	H25	1.078360
C14	H26	1.083181
C14	C18	1.382616
C15	C16	1.398589
C15	H27	1.078924
C16	H29	1.081581
C17	H28	1.083779
C18	H30	1.080211
C18	C19	1.385271
C20	C21	1.534748

Solvation input


CPCM Dielectric	-0.05728508Eh
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	-1500.16309087	Eh
Nuclear Repulsion	1841.65931163	Eh
Electronic Energy	-3341.82240250	Eh
One Electron Energy	-5721.91849255	Eh
Two Electron Energy	2380.09609004	Eh
Potential Energy	-2995.75125242	Eh
Kinetic Energy	1495.58816155	Eh
Virial Ratio	2.00305895
Dispersion correction	-0.015292827	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-23.00451	18.18891	-4.81560
y	17.93481	-13.57270	4.36211
z	2.15066	-0.75988	1.39079
μ [Debye]			16.88953

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1500.16309087	Eh
Final Single Point Energy	-1500.1783837
CPCM Dielectric	-0.05728508	Eh
Nuclear Repulsion	1841.65931163	Eh
Dispersion correction	-0.015292827	Eh

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