flupoxam_CONF57_water

Title:	flupoxam_CONF57_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/371651
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_CONF57_water
Cl	1.781314	-3.568239	1.080539
F	5.022103	0.134176	-0.626775
F	3.794085	1.800428	0.054804
F	4.314287	-1.373583	1.380630
F	2.643167	-0.120362	1.912972
F	4.657095	0.598797	2.159404
O	2.725191	-1.391332	-1.035140
O	-6.801229	-0.462419	0.512686
N	-2.798869	-0.044927	-0.083677
N	-4.025497	-0.461649	0.221065
N	-4.104207	1.562954	-0.722381
N	-6.884453	1.560149	-0.503738
C	-1.685810	-0.879439	0.182958
C	0.410406	-1.851049	-0.507235
C	-0.688774	-1.042433	-0.766641
C	1.521755	-1.960276	-1.515784
C	-2.849829	1.185319	-0.645783
C	-1.617367	-1.538617	1.399367
C	0.460939	-2.513339	0.717734
C	2.675769	0.004820	-0.919671
C	-1.704327	1.987915	-1.076121
C	-0.543048	-2.370685	1.660866
C	3.835578	0.452256	-0.057257
C	-4.775984	0.531214	-0.179585
C	-1.758156	2.616950	-2.318213
C	-0.590592	2.166189	-0.257480
C	3.861598	-0.127594	1.375394
C	-0.701941	3.407343	-2.742711
C	0.460039	2.963192	-0.685433
C	0.408780	3.581058	-1.928182
C	-6.250233	0.493199	-0.020407
H	-0.754996	-0.544874	-1.726029
H	1.746264	-3.004087	-1.737455
H	1.212059	-1.485516	-2.453391
H	-2.390881	-1.412012	2.143890
H	2.762514	0.500550	-1.895909
H	1.746898	0.359046	-0.459779
H	-0.489288	-2.896677	2.603914
H	-2.620530	2.479398	-2.956997
H	-0.547017	1.701489	0.719149
H	-0.747917	3.887386	-3.711105
H	1.318651	3.103845	-0.043423
H	1.232053	4.199927	-2.259738
H	-6.382692	2.326579	-0.921994
H	-7.887348	1.628897	-0.429017

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	1.728535
F2	C23	1.354019
F3	C23	1.353457
F4	C27	1.325686
F5	C27	1.331772
F6	C27	1.332340
O7	C20	1.401790
O7	C16	1.415265
O8	C31	1.225149
N9	C17	1.353538
N9	N10	1.330842
N9	C13	1.416476
N10	C24	1.307489
N11	C17	1.312227
N11	C24	1.345511
N12	H44	1.007034
N12	H45	1.008022
N12	C31	1.332001
C13	C18	1.385226
C13	C15	1.386501
C14	C19	1.393460
C14	C16	1.504725
C14	C15	1.389010
C15	H32	1.082763
C16	H33	1.090451
C16	H34	1.095635
C17	C21	1.463395
C18	C22	1.383792
C18	H35	1.081049
C19	C22	1.384860
C20	H37	1.095344
C20	H36	1.098323
C20	C23	1.512982
C21	C25	1.393332
C21	C26	1.393686
C22	H38	1.081156
C23	C27	1.545766
C24	C31	1.483305
C25	H39	1.081968
C25	C28	1.385825
C26	H40	1.082427
C26	C29	1.386428
C28	H41	1.081823
C28	C30	1.388285
C29	C30	1.388816
C29	H42	1.081284
C30	H43	1.081992

Solvation input


CPCM Dielectric	-0.05544798Eh
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	-2061.56858931	Eh
Nuclear Repulsion	3418.04105970	Eh
Electronic Energy	-5479.60964901	Eh
One Electron Energy	-9632.75120415	Eh
Two Electron Energy	4153.14155515	Eh
Potential Energy	-4116.45449410	Eh
Kinetic Energy	2054.88590479	Eh
Virial Ratio	2.00325210
Dispersion correction	-0.026649256	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-32.71125	33.31450	0.60325
y	14.04129	-11.77254	2.26875
z	-18.21973	16.13121	-2.08851
μ [Debye]			7.98669

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2061.56858931	Eh
Final Single Point Energy	-2061.59523856
CPCM Dielectric	-0.05544798	Eh
Nuclear Repulsion	3418.0410597	Eh
Dispersion correction	-0.026649256	Eh

Report data

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