flupoxam_CONF297_water

Title:	flupoxam_CONF297_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/371683
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_CONF297_water
Cl	1.301902	-4.377333	1.798333
F	1.781315	1.115594	-1.362650
F	2.398383	0.132731	0.477371
F	4.409079	1.780283	-1.857984
F	5.006193	0.769817	-0.047507
F	3.673619	2.456812	0.047289
O	1.940333	-1.663499	-1.631078
O	-6.122021	1.646373	-1.608557
N	-2.542269	-0.255213	0.109890
N	-3.744826	-0.640033	-0.309694
N	-3.517052	1.570692	-0.536973
N	-6.316872	-0.592503	-1.337893
C	-1.597469	-1.226407	0.534008
C	0.502389	-2.351785	0.195325
C	-0.425605	-1.391409	-0.186096
C	1.770042	-2.593013	-0.582381
C	-2.410998	1.083318	-0.023396
C	-1.882346	-2.006411	1.640688
C	0.195646	-3.139525	1.302278
C	3.077046	-0.845978	-1.570761
C	-1.249734	1.879015	0.369953
C	-0.973450	-2.975164	2.025927
C	2.792683	0.424902	-0.785640
C	-4.292958	0.485451	-0.690849
C	-0.511310	1.590412	1.516501
C	-0.920429	2.997248	-0.395442
C	3.993841	1.379070	-0.660369
C	0.542828	2.410884	1.886703
C	0.133096	3.813848	-0.019540
C	0.866156	3.523560	1.123182
C	-5.664259	0.566606	-1.254150
H	-0.246980	-0.775134	-1.056335
H	2.629228	-2.592923	0.095519
H	1.725686	-3.594556	-1.023279
H	-2.795704	-1.863377	2.201678
H	3.935198	-1.367336	-1.135480
H	3.343810	-0.574167	-2.593631
H	-1.175868	-3.597576	2.886248
H	-0.765962	0.745075	2.141981
H	-1.487576	3.226767	-1.287472
H	1.105657	2.184216	2.781950
H	0.380938	4.678252	-0.620969
H	1.682920	4.167413	1.421210
H	-5.901324	-1.459279	-1.038572
H	-7.249436	-0.618451	-1.719471

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	1.732640
F2	C23	1.353832
F3	C23	1.355003
F4	C27	1.329540
F5	C27	1.331032
F6	C27	1.328476
O7	C16	1.411652
O7	C20	1.401462
O8	C31	1.225172
N9	C17	1.351541
N9	C13	1.419768
N9	N10	1.330519
N10	C24	1.308603
N11	C24	1.342928
N11	C17	1.313259
N12	H44	1.006764
N12	H45	1.007944
N12	C31	1.332835
C13	C15	1.385294
C13	C18	1.383583
C14	C16	1.506639
C14	C19	1.392828
C14	C15	1.388876
C15	H32	1.081211
C16	H33	1.094417
C16	H34	1.095193
C17	C21	1.461640
C18	H35	1.081384
C18	C22	1.383106
C19	C22	1.384727
C20	C23	1.520662
C20	H37	1.091470
C20	H36	1.094399
C21	C26	1.394531
C21	C25	1.393963
C22	H38	1.080982
C23	C27	1.539126
C24	C31	1.484709
C25	H39	1.081974
C25	C28	1.386157
C26	C29	1.384938
C26	H40	1.081690
C28	H41	1.081491
C28	C30	1.387643
C29	H42	1.081821
C29	C30	1.388329
C30	H43	1.081883

Solvation input


CPCM Dielectric	-0.05581277Eh
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	-2061.56817365	Eh
Nuclear Repulsion	3446.56988471	Eh
Electronic Energy	-5508.13805836	Eh
One Electron Energy	-9691.14039750	Eh
Two Electron Energy	4183.00233914	Eh
Potential Energy	-4116.45212536	Eh
Kinetic Energy	2054.88395170	Eh
Virial Ratio	2.00325285
Dispersion correction	-0.026760829	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-22.48097	25.23587	2.75490
y	-1.37575	-1.68377	-3.05952
z	1.29238	-0.31462	0.97776
μ [Debye]			10.75578

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2061.56817365	Eh
Final Single Point Energy	-2061.59493448
CPCM Dielectric	-0.05581277	Eh
Nuclear Repulsion	3446.56988471	Eh
Dispersion correction	-0.026760829	Eh

Report data

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