flupoxam_CONF293_water

Title:	flupoxam_CONF293_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/371684
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C19H14ClF5N4O2
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

45
flupoxam_CONF293_water
Cl	0.824499	-4.735386	1.311954
F	2.723961	1.631581	-1.165206
F	3.428059	1.355486	0.876171
F	5.202656	2.643823	-0.642795
F	5.188057	1.086618	-2.130803
F	5.926863	0.678414	-0.145644
O	1.992505	-0.760230	-0.156191
O	-6.750920	-0.469905	-1.470940
N	-2.936323	-0.409479	-0.056505
N	-4.148955	-0.735690	-0.497266
N	-3.919275	1.485271	-0.438544
N	-6.534778	1.782778	-1.363337
C	-2.016013	-1.433786	0.276625
C	0.236786	-2.286339	0.311496
C	-0.673082	-1.295454	-0.035993
C	1.699717	-2.126482	0.016585
C	-2.804616	0.938905	-0.014276
C	-2.488071	-2.577898	0.900962
C	-0.254907	-3.439949	0.916267
C	3.333379	-0.554324	-0.504084
C	-1.625212	1.683803	0.430458
C	-1.600478	-3.592426	1.207149
C	3.593454	0.932791	-0.399203
C	-4.703497	0.427282	-0.715151
C	-0.982087	1.389536	1.631469
C	-1.157615	2.724691	-0.368389
C	5.007791	1.345814	-0.837795
C	0.128743	2.123679	2.016597
C	-0.046497	3.455632	0.022762
C	0.600066	3.154179	1.213200
C	-6.094377	0.533810	-1.220141
H	-0.326408	-0.416332	-0.559745
H	2.298364	-2.536624	0.838276
H	1.961440	-2.698779	-0.883902
H	-3.534874	-2.686141	1.146873
H	4.013190	-1.084342	0.173187
H	3.544704	-0.901393	-1.522566
H	-1.959179	-4.494499	1.683048
H	-1.350603	0.597159	2.270418
H	-1.654002	2.953912	-1.302158
H	0.623791	1.894342	2.950629
H	0.314591	4.258964	-0.605342
H	1.466315	3.725704	1.518727
H	-5.954531	2.574151	-1.138228
H	-7.470201	1.952645	-1.697975

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

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
Cl1	C19	1.732005
F2	C23	1.353176
F3	C23	1.353738
F4	C27	1.326961
F5	C27	1.330995
F6	C27	1.330109
O7	C20	1.400489
O7	C16	1.407914
O8	C31	1.225313
N9	N10	1.330849
N9	C13	1.416740
N9	C17	1.355459
N10	C24	1.306711
N11	C17	1.311863
N11	C24	1.345681
N12	C31	1.332058
N12	H44	1.006793
N12	H45	1.007896
C13	C15	1.385760
C13	C18	1.386228
C14	C19	1.392238
C14	C16	1.500898
C14	C15	1.389410
C15	H32	1.080442
C16	H33	1.096253
C16	H34	1.098590
C17	C21	1.464123
C18	H35	1.080734
C18	C22	1.382331
C19	C22	1.385071
C20	C23	1.513324
C20	H37	1.096549
C20	H36	1.096247
C21	C26	1.392929
C21	C25	1.393783
C22	H38	1.081148
C23	C27	1.537303
C24	C31	1.483547
C25	H39	1.082553
C25	C28	1.386085
C26	H40	1.082066
C26	C29	1.386311
C28	H41	1.081704
C28	C30	1.389072
C29	H42	1.081777
C29	C30	1.387826
C30	H43	1.081839

Solvation input


CPCM Dielectric	-0.05300883Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
F	1.7300
O	1.5200
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-2061.56917095	Eh
Nuclear Repulsion	3318.36159629	Eh
Electronic Energy	-5379.93076725	Eh
One Electron Energy	-9434.59152079	Eh
Two Electron Energy	4054.66075354	Eh
Potential Energy	-4116.45223895	Eh
Kinetic Energy	2054.88306799	Eh
Virial Ratio	2.00325376
Dispersion correction	-0.024078648	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-29.74793	32.40222	2.65429
y	2.39927	-1.74703	0.65224
z	4.06142	-3.39676	0.66466
μ [Debye]			7.14983

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2061.56917095	Eh
Final Single Point Energy	-2061.5932496
CPCM Dielectric	-0.05300883	Eh
Nuclear Repulsion	3318.36159629	Eh
Dispersion correction	-0.024078648	Eh

Report data

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