flutolanil_CONF28_water

Title:	flutolanil_CONF28_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/422433
Program:	Orca 4.2.1 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C17H16F3NO2
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

39
flutolanil_CONF28_water
F	-2.354744	-2.186213	-0.244300
F	-3.765496	-1.653886	-1.770826
F	-1.821396	-0.743823	-1.750871
O	4.183049	0.972124	-0.302463
O	-0.494176	1.856020	-0.343709
N	-0.332026	-0.101377	0.815643
C	5.573358	0.670510	-0.476438
C	-2.489992	0.888420	0.477130
C	1.033457	-0.410818	0.748743
C	3.336641	0.052328	0.204873
C	-3.348470	-0.054217	-0.094519
C	1.995390	0.444570	0.229760
C	-1.005164	0.924234	0.252925
C	5.787547	-0.203097	-1.698906
C	6.280537	2.003543	-0.602371
C	1.409797	-1.659970	1.250341
C	3.716307	-1.192646	0.696441
C	-3.021889	1.911434	1.253073
C	-4.715610	0.023134	0.142955
C	2.738555	-2.031056	1.218027
C	-2.825151	-1.156738	-0.966689
C	-4.385017	1.980649	1.491775
C	-5.231508	1.033773	0.938317
H	5.951101	0.162299	0.416681
H	1.738073	1.418994	-0.153099
H	-0.886643	-0.767187	1.333219
H	6.849661	-0.419485	-1.815638
H	5.267347	-1.158926	-1.629835
H	5.446817	0.304290	-2.603013
H	5.931775	2.559036	-1.474527
H	7.352207	1.842339	-0.715961
H	6.130464	2.619881	0.284348
H	0.665944	-2.334277	1.655900
H	4.743845	-1.526301	0.687642
H	-2.363873	2.654818	1.683303
H	-5.393999	-0.695579	-0.294815
H	3.027628	-2.999807	1.602916
H	-4.783058	2.776696	2.105767
H	-6.296864	1.082647	1.115069

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
F1	C21	1.342739
F2	C21	1.333432
F3	C21	1.339016
O4	C7	1.433247
O4	C10	1.349007
O5	C13	1.218731
N6	C9	1.401704
N6	H26	1.009350
N6	C13	1.349683
C7	H24	1.094820
C7	C15	1.514245
C7	C14	1.517727
C8	C13	1.502087
C8	C18	1.389806
C8	C11	1.397259
C9	C16	1.397717
C9	C12	1.387929
C10	C17	1.391311
C10	C12	1.397651
C11	C19	1.389766
C11	C21	1.500032
C12	H25	1.078098
C14	H27	1.090200
C14	H28	1.090407
C14	H29	1.091306
C15	H31	1.089663
C15	H30	1.091267
C15	H32	1.090259
C16	C20	1.379981
C16	H33	1.082814
C17	H34	1.080388
C17	C20	1.389598
C18	H35	1.081990
C18	C22	1.385600
C19	C23	1.385692
C19	H36	1.080927
C20	H37	1.081749
C22	H38	1.081256
C22	C23	1.385437
C23	H39	1.081024

Solvation input


CPCM Dielectric	-0.03385866Eh
Parameters:
Epsilon	78.3550
Refrac	1.0000
Epsilon function type	CPCM
Radii (Å):
F	1.7300
O	1.5200
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1162.34330166	Eh
Nuclear Repulsion	1918.95133301	Eh
Electronic Energy	-3081.29463467	Eh
One Electron Energy	-5404.73343027	Eh
Two Electron Energy	2323.43879561	Eh
Potential Energy	-2320.07955918	Eh
Kinetic Energy	1157.73625752	Eh
Virial Ratio	2.00397936
Dispersion correction	-0.017161202	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	38.90298	-39.33816	-0.43518
y	9.42756	-10.44388	-1.01632
z	5.82721	-3.99352	1.83368
μ [Debye]			5.44246

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1162.34330166	Eh
Final Single Point Energy	-1162.36046286
CPCM Dielectric	-0.03385866	Eh
Nuclear Repulsion	1918.95133301	Eh
Dispersion correction	-0.017161202	Eh

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