flutolanil_CONF2_water

Title:	flutolanil_CONF2_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/422437
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_CONF2_water
F	-2.311722	-2.119526	-0.358973
F	-3.560861	-1.405326	-1.950501
F	-1.550993	-0.675070	-1.762302
O	4.559743	0.120053	-0.051187
O	-0.099033	1.732262	-0.159398
N	-0.201312	-0.272663	0.926147
C	4.437232	1.364395	-0.752353
C	-2.227913	0.927616	0.482894
C	1.127057	-0.719988	0.933505
C	3.471964	-0.516917	0.429293
C	-3.123815	0.086956	-0.182773
C	2.184024	0.014053	0.395981
C	-0.734154	0.831546	0.361032
C	5.816959	1.987946	-0.747968
C	3.920558	1.143648	-2.162745
C	1.356803	-1.967468	1.508424
C	3.704420	-1.768951	0.998065
C	-2.720278	1.967736	1.261872
C	-4.491962	0.279495	-0.034043
C	2.644585	-2.476703	1.534871
C	-2.639238	-1.025482	-1.064855
C	-4.085510	2.151876	1.411632
C	-4.971210	1.304490	0.765973
H	3.759294	2.026437	-0.203709
H	1.994966	0.982294	-0.033576
H	-0.850270	-0.887786	1.394636
H	6.178754	2.149761	0.267686
H	6.538243	1.364466	-1.278895
H	5.783323	2.956914	-1.245327
H	3.821957	2.101963	-2.672976
H	2.941936	0.663286	-2.183905
H	4.612989	0.526261	-2.737339
H	0.536908	-2.538366	1.926132
H	4.707898	-2.173666	1.019480
H	-2.030699	2.632834	1.764765
H	-5.198515	-0.359339	-0.544964
H	2.822407	-3.446816	1.979210
H	-4.454043	2.959321	2.029117
H	-6.037939	1.442399	0.874242

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	1.342560
F2	C21	1.333431
F3	C21	1.339215
O4	C10	1.349020
O4	C7	1.433537
O5	C13	1.218817
N6	C9	1.401684
N6	H26	1.009458
N6	C13	1.350020
C7	C14	1.514094
C7	H24	1.094947
C7	C15	1.518185
C8	C13	1.501798
C8	C18	1.389633
C8	C11	1.397305
C9	C12	1.394607
C9	C16	1.392667
C10	C17	1.394678
C10	C12	1.393495
C11	C19	1.389611
C11	C21	1.500134
C12	H25	1.075989
C14	H27	1.090244
C14	H29	1.089677
C14	H28	1.091266
C15	H31	1.090365
C15	H30	1.090149
C15	H32	1.091231
C16	C20	1.385064
C16	H33	1.082881
C17	H34	1.082230
C17	C20	1.382868
C18	H35	1.082024
C18	C22	1.385711
C19	C23	1.385756
C19	H36	1.080910
C20	H37	1.081747
C22	H38	1.081236
C22	C23	1.385425
C23	H39	1.081042

Solvation input


CPCM Dielectric	-0.03036502Eh
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	-1162.34294741	Eh
Nuclear Repulsion	1946.40916463	Eh
Electronic Energy	-3108.75211204	Eh
One Electron Energy	-5459.39984475	Eh
Two Electron Energy	2350.64773271	Eh
Potential Energy	-2320.08102240	Eh
Kinetic Energy	1157.73807498	Eh
Virial Ratio	2.00397747
Dispersion correction	-0.017577914	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	30.63378	-32.32685	-1.69307
y	13.69097	-13.56320	0.12777
z	4.32249	-2.96778	1.35472
μ [Debye]			5.52108

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1162.34294741	Eh
Final Single Point Energy	-1162.36052533
CPCM Dielectric	-0.03036502	Eh
Nuclear Repulsion	1946.40916463	Eh
Dispersion correction	-0.017577914	Eh

Report data

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