flutolanil_CONF1_water

Title:	flutolanil_CONF1_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/422441
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_CONF1_water
F	-1.591400	-0.668798	-1.824884
F	-2.359823	-2.098892	-0.412825
F	-3.614329	-1.368521	-1.993920
O	4.575423	0.091816	0.017654
O	-0.092048	1.669464	-0.309114
N	-0.206575	-0.265106	0.897650
C	4.485016	1.373694	-0.617124
C	-2.219566	0.938438	0.428180
C	1.113828	-0.736744	0.905165
C	3.469631	-0.547165	0.451715
C	-3.137423	0.117415	-0.230670
C	2.189339	0.001223	0.411961
C	-0.729712	0.814562	0.279776
C	5.870663	1.979608	-0.542565
C	4.003164	1.235713	-2.050307
C	1.315949	-2.005029	1.442611
C	3.674268	-1.822147	0.979393
C	-2.683059	1.975693	1.227660
C	-4.500192	0.327977	-0.059316
C	2.596239	-2.533038	1.473642
C	-2.678675	-1.001712	-1.117502
C	-4.043044	2.176830	1.401791
C	-4.951270	1.350813	0.759449
H	3.799596	2.012795	-0.050806
H	2.019778	0.986217	0.013181
H	-0.862782	-0.853051	1.390277
H	6.599461	1.376247	-1.086070
H	5.860898	2.973603	-0.988654
H	6.205820	2.083058	0.489650
H	3.919362	2.221904	-2.507108
H	3.024621	0.760356	-2.122571
H	4.708256	0.649560	-2.641771
H	0.480582	-2.577386	1.825784
H	4.671729	-2.241043	1.004570
H	-1.975560	2.623794	1.727660
H	-5.223721	-0.296052	-0.564738
H	2.753699	-3.519749	1.888071
H	-4.390210	2.980569	2.036120
H	-6.013854	1.502958	0.887001

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	1.339174
F2	C21	1.342401
F3	C21	1.333456
O4	C10	1.348882
O4	C7	1.433293
O5	C13	1.218304
N6	C9	1.402128
N6	H26	1.009440
N6	C13	1.349490
C7	C14	1.514169
C7	H24	1.094973
C7	C15	1.518300
C8	C13	1.502343
C8	C18	1.389206
C8	C11	1.396647
C9	C12	1.394478
C9	C16	1.392210
C10	C17	1.394955
C10	C12	1.393362
C11	C19	1.389546
C11	C21	1.499789
C12	H25	1.076099
C14	H29	1.090183
C14	H28	1.089549
C14	H27	1.091141
C15	H31	1.090290
C15	H30	1.090075
C15	H32	1.091128
C16	C20	1.385243
C16	H33	1.082706
C17	H34	1.082144
C17	C20	1.382677
C18	H35	1.081938
C18	C22	1.385762
C19	C23	1.385655
C19	H36	1.080906
C20	H37	1.081732
C22	H38	1.081154
C22	C23	1.385562
C23	H39	1.080973

Solvation input


CPCM Dielectric	-0.03099871Eh
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	-1162.34314673	Eh
Nuclear Repulsion	1944.94582112	Eh
Electronic Energy	-3107.28896785	Eh
One Electron Energy	-5456.48532797	Eh
Two Electron Energy	2349.19636011	Eh
Potential Energy	-2320.08823524	Eh
Kinetic Energy	1157.74508851	Eh
Virial Ratio	2.00397156
Dispersion correction	-0.017590840	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	31.21426	-32.85444	-1.64019
y	13.86318	-13.65399	0.20919
z	5.49775	-3.98041	1.51735
μ [Debye]			5.70423

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1162.34314673	Eh
Final Single Point Energy	-1162.36073757
CPCM Dielectric	-0.03099871	Eh
Nuclear Repulsion	1944.94582112	Eh
Dispersion correction	-0.017590840	Eh

Report data

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