flutolanil_CONF10_water

Title:	flutolanil_CONF10_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/422440
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_CONF10_water
F	-3.511400	-0.819737	-2.422349
F	-2.153020	0.837919	-2.442333
F	-1.554783	-1.038250	-1.570115
O	4.522174	-0.049947	-0.009399
O	-0.207632	1.249889	-0.250331
N	-0.144112	-0.376425	1.351775
C	4.265316	0.845910	-1.098400
C	-2.253409	0.530008	0.699171
C	1.217715	-0.690378	1.448433
C	3.515779	-0.529363	0.749942
C	-3.113895	0.253969	-0.367415
C	2.187361	-0.135828	0.611708
C	-0.763269	0.505447	0.539301
C	5.589395	1.505189	-1.419315
C	3.700084	0.103422	-2.295664
C	1.575523	-1.622773	2.418781
C	3.879175	-1.461284	1.722201
C	-2.783808	0.910063	1.925155
C	-4.485939	0.371020	-0.192369
C	2.904586	-1.994953	2.545400
C	-2.581634	-0.188068	-1.699385
C	-4.155751	1.033937	2.091340
C	-5.005262	0.766854	1.031637
H	3.563584	1.621044	-0.773593
H	1.896608	0.584942	-0.132564
H	-0.747891	-0.924969	1.947649
H	6.331216	0.772279	-1.742172
H	5.457630	2.223879	-2.227799
H	5.986724	2.044597	-0.558955
H	3.518494	0.805056	-3.110403
H	2.753703	-0.393728	-2.081154
H	4.403555	-0.650422	-2.653689
H	0.823216	-2.056961	3.065456
H	4.915558	-1.756720	1.824668
H	-2.122952	1.129571	2.753843
H	-5.167113	0.150692	-1.002328
H	3.183467	-2.718996	3.299508
H	-4.556021	1.338956	3.048432
H	-6.075766	0.856545	1.153770

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	1.336468
F2	C21	1.337285
F3	C21	1.339382
O4	C7	1.433338
O4	C10	1.348803
O5	C13	1.219199
N6	C9	1.400886
N6	C13	1.349506
N6	H26	1.010206
C7	C14	1.513546
C7	H24	1.094879
C7	C15	1.517965
C8	C13	1.498893
C8	C18	1.388813
C8	C11	1.397941
C9	C12	1.395653
C9	C16	1.392466
C10	C17	1.394927
C10	C12	1.392362
C11	C19	1.388109
C11	C21	1.500947
C12	H25	1.076098
C14	H29	1.090436
C14	H28	1.089736
C14	H27	1.091647
C15	H30	1.090442
C15	H32	1.091483
C15	H31	1.090325
C16	C20	1.385987
C16	H33	1.082901
C17	H34	1.082530
C17	C20	1.382853
C18	H35	1.082422
C18	C22	1.387512
C19	H36	1.081007
C19	C23	1.387289
C20	H37	1.081985
C22	H38	1.081331
C22	C23	1.384187
C23	H39	1.081175

Solvation input


CPCM Dielectric	-0.03395272Eh
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	-1162.34436752	Eh
Nuclear Repulsion	1938.53320274	Eh
Electronic Energy	-3100.87757026	Eh
One Electron Energy	-5444.02262642	Eh
Two Electron Energy	2343.14505615	Eh
Potential Energy	-2320.08674975	Eh
Kinetic Energy	1157.74238222	Eh
Virial Ratio	2.00397496
Dispersion correction	-0.017068963	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	29.47656	-31.14837	-1.67182
y	3.79813	-4.25907	-0.46095
z	8.60310	-6.60486	1.99824
μ [Debye]			6.72517

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1162.34436752	Eh
Final Single Point Energy	-1162.36143649
CPCM Dielectric	-0.03395272	Eh
Nuclear Repulsion	1938.53320274	Eh
Dispersion correction	-0.017068963	Eh

Report data

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