ipflufenoquin_CONF40_water

Title:	ipflufenoquin_CONF40_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/380508
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C19H16F3NO2
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

41
ipflufenoquin_CONF40_water
C	4.588164	-0.922006	-0.520139
C	3.745765	-2.021440	-0.717911
C	2.409724	-1.905777	-0.443429
C	1.881803	-0.689838	0.037643
C	4.102182	0.267346	-0.058123
C	2.733597	0.417510	0.236981
C	0.095084	0.698246	0.797663
N	2.294572	1.609643	0.696530
C	0.512076	-0.513587	0.334565
F	5.892742	-1.037870	-0.789679
H	4.163633	-2.948942	-1.086192
H	1.749396	-2.749311	-0.594317
F	4.921386	1.303538	0.117084
C	1.029441	1.762832	0.971821
O	-1.186146	1.011895	1.111172
H	-0.168538	-1.342956	0.188688
C	0.557897	3.084883	1.478682
H	0.063417	2.989546	2.446572
H	-0.162675	3.537571	0.794369
H	1.398877	3.765174	1.588224
C	-2.918039	-0.142321	-0.108933
C	-3.823164	-1.204250	-0.023853
F	-4.586984	-1.503130	-1.094770
C	-3.995334	-2.010432	1.080231
H	-4.727987	-2.806053	1.056440
C	-3.217691	-1.777135	2.201365
H	-3.335321	-2.391685	3.082803
C	-2.281348	-0.762669	2.176345
H	-1.651230	-0.569036	3.034540
C	-2.140198	0.024903	1.041140
C	-2.849284	0.697041	-1.403654
C	-2.141074	2.044965	-1.281505
C	-2.146685	-0.120605	-2.487669
H	-2.521117	2.652327	-0.461083
H	-2.322676	2.589983	-2.209016
H	-1.062872	1.947561	-1.186265
H	-2.661811	-1.055527	-2.710336
H	-1.130165	-0.367622	-2.179945
H	-2.084195	0.458011	-3.411099
O	-4.170197	1.050374	-1.795516
H	-4.610883	0.283438	-2.175169

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

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
C1	F10	1.337161
C1	C2	1.399109
C1	C5	1.365355
C2	C3	1.368840
C2	H11	1.081899
C3	C4	1.410191
C3	H12	1.081827
C4	C6	1.411208
C4	C9	1.412579
C5	C6	1.408070
C5	F13	1.332474
C6	N8	1.350966
C7	C14	1.427129
C7	C9	1.362674
C7	O15	1.355807
N8	C14	1.303767
C9	H16	1.082760
C14	C17	1.492341
O15	C30	1.374508
C17	H18	1.091059
C17	H20	1.087218
C17	H19	1.091987
C21	C22	1.397921
C21	C31	1.544525
C21	C30	1.398452
C22	C24	1.377887
C22	F23	1.348930
C24	C26	1.384232
C24	H25	1.081831
C26	C28	1.380763
C26	H27	1.080945
C28	H29	1.082147
C28	C30	1.388842
C31	C33	1.528816
C31	C32	1.527541
C31	O40	1.422396
C32	H34	1.089226
C32	H35	1.091009
C32	H36	1.086774
C33	H38	1.090424
C33	H39	1.091524
C33	H37	1.090419
O40	H41	0.962565

Solvation input


CPCM Dielectric	-0.03112974Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
C	1.8500
N	1.8900
F	1.7300
H	1.2000
O	1.5200

Total SCF energy

	Value	Units
Total Energy	-1238.51093925	Eh
Nuclear Repulsion	2216.25576380	Eh
Electronic Energy	-3454.76670306	Eh
One Electron Energy	-6098.96051937	Eh
Two Electron Energy	2644.19381631	Eh
Potential Energy	-2472.05272974	Eh
Kinetic Energy	1233.54179049	Eh
Virial Ratio	2.00402836
Dispersion correction	-0.022117102	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-23.69363	22.13105	-1.56258
y	4.96144	-7.23452	-2.27308
z	-1.99488	2.30850	0.31362
μ [Debye]			7.05637

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1238.51093925	Eh
Final Single Point Energy	-1238.53305635
CPCM Dielectric	-0.03112974	Eh
Nuclear Repulsion	2216.2557638	Eh
Dispersion correction	-0.022117102	Eh

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