flupoxam_CONF162_water

Title:	flupoxam_CONF162_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/371723
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_CONF162_water
Cl	1.110141	-4.933882	-1.046056
F	3.603707	0.718202	2.911887
F	4.727006	0.518822	1.050847
F	2.780229	1.839521	-0.295583
F	3.487011	2.910961	1.425866
F	1.564447	1.938797	1.483020
O	2.657465	-0.911893	-0.077597
O	-5.635178	2.254704	1.423504
N	-2.350333	-0.267553	-0.088339
N	-3.434992	-0.414999	0.666409
N	-3.251886	1.706847	-0.006239
N	-5.782868	0.076510	2.020952
C	-1.504127	-1.378232	-0.325034
C	0.706371	-2.318581	-0.484588
C	-0.126595	-1.231007	-0.260388
C	2.209315	-2.180714	-0.479182
C	-2.251251	1.018279	-0.502116
C	-2.080663	-2.606834	-0.602434
C	0.111826	-3.548174	-0.755755
C	2.752087	-0.745114	1.311795
C	-1.218530	1.546428	-1.393198
C	-1.262659	-3.701650	-0.812295
C	3.480452	0.556109	1.574817
C	-3.943904	0.789359	0.690893
C	-0.862494	0.870570	-2.559278
C	-0.605657	2.757186	-1.079426
C	2.813140	1.834235	1.031609
C	0.108920	1.398345	-3.394289
C	0.365255	3.280199	-1.919324
C	0.726645	2.600421	-3.074177
C	-5.199569	1.110709	1.414379
H	0.299757	-0.264182	-0.030854
H	2.659015	-2.963173	0.143155
H	2.580609	-2.331780	-1.496126
H	-3.154528	-2.716207	-0.659468
H	1.776191	-0.724833	1.809379
H	3.337643	-1.550809	1.774276
H	-1.698072	-4.667171	-1.029463
H	-1.350452	-0.058340	-2.825036
H	-0.881657	3.283750	-0.175373
H	0.380017	0.872038	-4.299569
H	0.842670	4.217826	-1.667841
H	1.487180	3.008422	-3.726658
H	-5.388472	-0.849178	1.986428
H	-6.642030	0.210099	2.530518

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	1.732367
F2	C23	1.352487
F3	C23	1.352713
F4	C27	1.327611
F5	C27	1.329992
F6	C27	1.331893
O7	C16	1.404285
O7	C20	1.402561
O8	C31	1.224158
N9	C13	1.416226
N9	N10	1.329613
N9	C17	1.354397
N10	C24	1.307696
N11	C24	1.344123
N11	C17	1.311980
N12	H45	1.007801
N12	H44	1.006796
N12	C31	1.333318
C13	C15	1.386885
C13	C18	1.385210
C14	C19	1.392449
C14	C16	1.509264
C14	C15	1.388134
C15	H32	1.081301
C16	H34	1.093094
C16	H33	1.096255
C17	C21	1.462697
C18	H35	1.080926
C18	C22	1.382676
C19	C22	1.384182
C20	C23	1.514225
C20	H37	1.098139
C20	H36	1.095616
C21	C25	1.394019
C21	C26	1.392839
C22	H38	1.081193
C23	C27	1.540775
C24	C31	1.484383
C25	C28	1.385437
C25	H39	1.082407
C26	H40	1.082015
C26	C29	1.386233
C28	C30	1.388900
C28	H41	1.081677
C29	C30	1.387943
C29	H42	1.081810
C30	H43	1.081947

Solvation input


CPCM Dielectric	-0.05712159Eh
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	-2061.56897009	Eh
Nuclear Repulsion	3413.82847351	Eh
Electronic Energy	-5475.39744360	Eh
One Electron Energy	-9624.74933178	Eh
Two Electron Energy	4149.35188818	Eh
Potential Energy	-4116.45951552	Eh
Kinetic Energy	2054.89054543	Eh
Virial Ratio	2.00325001
Dispersion correction	-0.025436482	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-22.23677	23.39331	1.15654
y	-5.08385	1.26276	-3.82109
z	-11.82271	11.46310	-0.35961
μ [Debye]			10.18866

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2061.56897009	Eh
Final Single Point Energy	-2061.59440658
CPCM Dielectric	-0.05712159	Eh
Nuclear Repulsion	3413.82847351	Eh
Dispersion correction	-0.025436482	Eh

Report data

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