fluoxastrobin_Z_CONF57_water

Title:	fluoxastrobin_Z_CONF57_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/231303
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C21H16ClFN4O5
Calculation type:	Single point
Method:

JOB |

Atomic coordinates [Å]

48
fluoxastrobin_Z_CONF57_water
Cl	4.493769	-0.318408	-2.687202
F	-0.050653	1.250051	-1.901545
O	-0.502644	1.527925	1.673721
O	-2.179484	-0.379031	-1.621763
O	-1.864139	3.338609	0.118927
O	2.326908	0.474709	-0.917820
O	-2.098245	-1.999669	2.317853
N	-2.343536	2.072994	0.324115
N	-1.606287	-0.756825	2.172742
N	-0.846836	-2.010666	-0.674882
N	1.436970	-1.563592	-0.281376
C	-3.366593	-0.523447	0.485093
C	-3.307722	-0.702737	-0.896118
C	-2.200371	-0.067993	1.277409
C	-1.663743	1.285734	1.065563
C	-4.568383	-0.803429	1.130067
C	0.126753	2.758718	1.309329
C	-4.406371	-1.134615	-1.616670
C	-0.937576	3.798350	1.094872
C	-5.679983	-1.226620	0.419227
C	-5.597538	-1.390353	-0.955710
C	-0.981081	-0.808416	-1.202895
C	0.090200	0.046837	-1.354036
C	1.302755	-0.378065	-0.836613
C	3.492437	0.192306	-0.242533
C	4.616058	-0.157543	-0.975433
C	3.560220	0.317628	1.133768
C	0.355340	-2.326422	-0.233830
C	5.826445	-0.367692	-0.332173
C	4.765496	0.092879	1.779173
C	5.895342	-0.247118	1.046834
C	-1.353102	-2.718078	3.290723
H	-4.637357	-0.665922	2.201263
H	0.790477	3.033086	2.126810
H	0.724733	2.606592	0.408783
H	-4.328700	-1.260657	-2.688623
H	-0.509805	4.721078	0.705973
H	-1.458072	4.020015	2.032266
H	-6.607149	-1.425325	0.938951
H	-6.458741	-1.722713	-1.519387
H	2.674041	0.595930	1.690975
H	6.704497	-0.631947	-0.905388
H	4.821371	0.187950	2.854708
H	0.473652	-3.308032	0.205500
H	6.838587	-0.416689	1.547753
H	-0.306428	-2.818836	2.998474
H	-1.413737	-2.243400	4.271290
H	-1.806165	-3.705234	3.344140

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	C26	1.723655
F2	C23	1.329409
O3	C17	1.429606
O3	C15	1.332915
O4	C13	1.379952
O4	C22	1.340146
O5	C19	1.422093
O5	N8	1.368833
O6	C25	1.376307
O6	C24	1.335181
O7	C32	1.420502
O7	N9	1.344523
N8	C15	1.277357
N9	C14	1.276341
N10	C22	1.319934
N10	C28	1.318884
N11	C28	1.324422
N11	C24	1.315970
C12	C14	1.481647
C12	C13	1.394043
C12	C16	1.392365
C13	C18	1.383020
C14	C15	1.471538
C16	C20	1.385655
C16	H33	1.082186
C17	C19	1.503204
C17	H35	1.091653
C17	H34	1.088156
C18	C21	1.386055
C18	H36	1.082129
C19	H38	1.094879
C19	H37	1.088879
C20	C21	1.387104
C20	H39	1.081311
C21	H40	1.081603
C22	C23	1.379110
C23	C24	1.385120
C25	C26	1.386384
C25	C27	1.383656
C26	C29	1.386717
C27	C30	1.385550
C27	H41	1.083164
C28	H44	1.081927
C29	C31	1.385982
C29	H42	1.081379
C30	C31	1.388694
C30	H43	1.081173
C31	H45	1.081381
C32	H46	1.091370
C32	H47	1.091104
C32	H48	1.087472

Solvation input


CPCM Dielectric	-0.04800339Eh
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	-1965.04206620	Eh
Nuclear Repulsion	3564.14335732	Eh
Electronic Energy	-5529.18542352	Eh
One Electron Energy	-9784.63230681	Eh
Two Electron Energy	4255.44688329	Eh
Potential Energy	-3923.52589564	Eh
Kinetic Energy	1958.48382944	Eh
Virial Ratio	2.00334863
Dispersion correction	-0.029595191	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-9.98723	11.36726	1.38003
y	-2.78498	2.71818	-0.06679
z	24.35341	-21.87013	2.48327
μ [Debye]			7.22317

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1965.0420662	Eh
CPCM Dielectric	-0.04800339	Eh
Nuclear Repulsion	3564.14335732	Eh
Dispersion correction	-0.029595191	Eh

Report data

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