flutolanil_CONF8_water

Title:	flutolanil_CONF8_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/422421
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_CONF8_water
F	-3.279992	2.904605	-0.196690
F	-1.353661	2.074787	0.255318
F	-2.126385	1.986190	-1.753176
O	4.499731	-0.542498	-0.323473
O	-0.338800	-0.319826	-1.177165
N	-0.171297	-0.917488	1.020307
C	4.206023	-0.096178	-1.653653
C	-2.335577	-0.585898	0.069058
C	1.210240	-0.994581	1.238902
C	3.511741	-0.789019	0.561568
C	-3.108656	0.557910	-0.151265
C	2.155498	-0.715122	0.251879
C	-0.845245	-0.582648	-0.100412
C	3.825774	1.373854	-1.665297
C	5.453933	-0.358886	-2.470733
C	1.617960	-1.352865	2.521594
C	3.923069	-1.146953	1.845516
C	-2.964459	-1.785024	0.377835
C	-4.491669	0.481686	-0.066854
C	2.971104	-1.426772	2.808713
C	-2.466687	1.878247	-0.463348
C	-4.348028	-1.857817	0.451512
C	-5.110473	-0.724856	0.226798
H	3.390041	-0.697965	-2.067156
H	1.826624	-0.443092	-0.735735
H	-0.736513	-1.090404	1.839423
H	4.644270	1.989495	-1.289148
H	3.610550	1.688760	-2.686470
H	2.940118	1.587413	-1.066889
H	6.303146	0.215413	-2.097317
H	5.282816	-0.066796	-3.506343
H	5.719692	-1.416023	-2.464310
H	0.884558	-1.567455	3.288786
H	4.978430	-1.204406	2.077413
H	-2.372999	-2.675505	0.545870
H	-5.104453	1.358086	-0.223305
H	3.287450	-1.705530	3.804916
H	-4.824025	-2.800244	0.684481
H	-6.188915	-0.770084	0.285300

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	1.336406
F2	C21	1.339379
F3	C21	1.338325
O4	C7	1.433473
O4	C10	1.349146
O5	C13	1.218589
N6	C9	1.400847
N6	H26	1.010109
N6	C13	1.349939
C7	C14	1.518459
C7	C15	1.514567
C7	H24	1.094970
C8	C11	1.398031
C8	C13	1.499940
C8	C18	1.388790
C9	C12	1.394928
C9	C16	1.392804
C10	C17	1.394930
C10	C12	1.393113
C11	C19	1.387682
C11	C21	1.500936
C12	H25	1.075890
C14	H29	1.089994
C14	H27	1.091072
C14	H28	1.090083
C15	H30	1.091064
C15	H31	1.089535
C15	H32	1.090049
C16	C20	1.385243
C16	H33	1.082825
C17	H34	1.082065
C17	C20	1.382854
C18	H35	1.082135
C18	C22	1.387440
C19	H36	1.080767
C19	C23	1.387405
C20	H37	1.081758
C22	C23	1.383987
C22	H38	1.081211
C23	H39	1.080974

Solvation input


CPCM Dielectric	-0.03393190Eh
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	-1162.34450757	Eh
Nuclear Repulsion	1936.32204094	Eh
Electronic Energy	-3098.66654851	Eh
One Electron Energy	-5439.58862617	Eh
Two Electron Energy	2340.92207766	Eh
Potential Energy	-2320.08707459	Eh
Kinetic Energy	1157.74256702	Eh
Virial Ratio	2.00397493
Dispersion correction	-0.017047056	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	28.57668	-30.28155	-1.70487
y	-13.61681	12.23085	-1.38596
z	-1.82900	3.31066	1.48167
μ [Debye]			6.73591

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1162.34450757	Eh
Final Single Point Energy	-1162.36155462
CPCM Dielectric	-0.0339319	Eh
Nuclear Repulsion	1936.32204094	Eh
Dispersion correction	-0.017047056	Eh

Report data

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