flupoxam_CONF55_water

Title:	flupoxam_CONF55_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/371653
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_CONF55_water
Cl	1.822633	-3.467253	1.267488
F	5.012426	0.201885	-0.585523
F	3.754399	1.860619	0.059262
F	2.653139	-0.022481	1.976563
F	4.660038	0.727323	2.188152
F	4.336067	-1.269640	1.465793
O	2.747456	-1.379114	-0.942844
O	-6.813922	-0.566082	0.434201
N	-2.808986	-0.088938	-0.105534
N	-4.032089	-0.516656	0.198864
N	-4.135596	1.458481	-0.842291
N	-6.917076	1.409378	-0.669705
C	-1.684135	-0.888962	0.212357
C	0.435070	-1.854618	-0.413113
C	-0.676860	-1.080966	-0.720509
C	1.557411	-1.988505	-1.406673
C	-2.875099	1.111447	-0.727249
C	-1.613223	-1.483946	1.461289
C	0.487599	-2.454058	0.843734
C	2.668430	0.018259	-0.862799
C	-1.739439	1.914666	-1.181703
C	-0.526323	-2.282421	1.771550
C	3.822805	0.511105	-0.017685
C	-4.795577	0.439755	-0.261794
C	-0.632016	2.141667	-0.366468
C	-1.795492	2.492139	-2.448667
C	3.867609	-0.029747	1.429760
C	0.410286	2.933937	-0.822662
C	-0.748085	3.278867	-2.900694
C	0.356729	3.500013	-2.089684
C	-6.271709	0.377197	-0.128751
H	-0.744196	-0.633321	-1.704009
H	1.801969	-3.036687	-1.581232
H	1.247135	-1.560230	-2.366233
H	-2.394163	-1.333536	2.193544
H	2.740562	0.490849	-1.851952
H	1.734401	0.364756	-0.406987
H	-0.470627	-2.759135	2.740384
H	-0.586380	1.718928	0.628955
H	-2.652661	2.317233	-3.085286
H	1.264490	3.110966	-0.183777
H	-0.796129	3.718671	-3.887942
H	1.173555	4.115371	-2.442899
H	-6.422216	2.166677	-1.112177
H	-7.922567	1.460339	-0.618616

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	1.728713
F2	C23	1.353978
F3	C23	1.353436
F4	C27	1.331910
F5	C27	1.332763
F6	C27	1.325928
O7	C20	1.401893
O7	C16	1.415168
O8	C31	1.225025
N9	N10	1.331008
N9	C13	1.416468
N9	C17	1.353449
N10	C24	1.307609
N11	C17	1.312448
N11	C24	1.345494
N12	H44	1.007060
N12	H45	1.008077
N12	C31	1.332114
C13	C18	1.385231
C13	C15	1.386257
C14	C19	1.393468
C14	C16	1.504904
C14	C15	1.389035
C15	H32	1.082678
C16	H33	1.090397
C16	H34	1.095649
C17	C21	1.463357
C18	C22	1.383899
C18	H35	1.081059
C19	C22	1.385041
C20	H37	1.095552
C20	H36	1.098621
C20	C23	1.513174
C21	C26	1.393490
C21	C25	1.393744
C22	H38	1.081202
C23	C27	1.545841
C24	C31	1.483435
C25	H39	1.082431
C25	C28	1.386434
C26	H40	1.081949
C26	C29	1.385760
C28	C30	1.388760
C28	H41	1.081285
C29	H42	1.081848
C29	C30	1.388257
C30	H43	1.081957

Solvation input


CPCM Dielectric	-0.05542484Eh
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	-2061.56850329	Eh
Nuclear Repulsion	3417.03130042	Eh
Electronic Energy	-5478.59980371	Eh
One Electron Energy	-9630.70911147	Eh
Two Electron Energy	4152.10930776	Eh
Potential Energy	-4116.44940054	Eh
Kinetic Energy	2054.88089725	Eh
Virial Ratio	2.00325450
Dispersion correction	-0.026663283	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-32.92234	33.50573	0.58338
y	12.82225	-10.62399	2.19826
z	-19.22298	17.07093	-2.15205
μ [Debye]			7.95870

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2061.56850329	Eh
Final Single Point Energy	-2061.59516658
CPCM Dielectric	-0.05542484	Eh
Nuclear Repulsion	3417.03130042	Eh
Dispersion correction	-0.026663283	Eh

Report data

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