flupoxam_CONF14_water

Title:	flupoxam_CONF14_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/371729
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_CONF14_water
Cl	1.025938	-4.949551	-0.197548
F	3.539463	1.814281	-0.699401
F	1.959118	1.851846	0.807360
F	5.194292	0.584469	1.178568
F	3.656529	0.870904	2.663509
F	4.482922	2.567212	1.635724
O	2.180659	-0.893634	1.122321
O	-6.439008	0.092340	1.148231
N	-2.637130	-0.339529	-0.214866
N	-3.855292	-0.497773	0.297634
N	-3.551638	1.619929	-0.346869
N	-6.141188	2.243605	0.500498
C	-1.736994	-1.434520	-0.232176
C	0.423852	-2.356598	0.291774
C	-0.463984	-1.288140	0.294996
C	1.804591	-2.226873	0.886431
C	-2.458601	0.941656	-0.611655
C	-2.165372	-2.645451	-0.749957
C	-0.024696	-3.571599	-0.219022
C	2.674666	-0.239505	-0.016605
C	-1.270992	1.492490	-1.263115
C	-1.301044	-3.724877	-0.734361
C	3.049065	1.170115	0.384592
C	-4.367451	0.701381	0.200457
C	-0.570716	0.782433	-2.237652
C	-0.872320	2.787444	-0.935512
C	4.113629	1.296309	1.492301
C	0.520024	1.362855	-2.866466
C	0.218843	3.361362	-1.567293
C	0.919305	2.649666	-2.531249
C	-5.748322	0.981490	0.664189
H	-0.163748	-0.339156	0.720160
H	1.828733	-2.734218	1.853993
H	2.540980	-2.726163	0.246810
H	-3.158829	-2.754161	-1.162308
H	3.551470	-0.751920	-0.428318
H	1.931374	-0.164370	-0.821437
H	-1.623156	-4.679355	-1.126779
H	-0.882834	-0.212387	-2.526972
H	-1.411969	3.344098	-0.180942
H	1.055186	0.808331	-3.625504
H	0.523649	4.365029	-1.302533
H	1.769844	3.099186	-3.026083
H	-5.533176	2.934800	0.092556
H	-7.066768	2.526061	0.782700

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	1.732929
F2	C23	1.352953
F3	C23	1.353320
F4	C27	1.331532
F5	C27	1.327267
F6	C27	1.331218
O7	C16	1.405204
O7	C20	1.403239
O8	C31	1.225533
N9	C13	1.417586
N9	N10	1.331021
N9	C17	1.353052
N10	C24	1.307563
N11	C24	1.344934
N11	C17	1.313353
N12	C31	1.331943
N12	H45	1.008027
N12	H44	1.006899
C13	C15	1.385602
C13	C18	1.384904
C14	C19	1.392241
C14	C16	1.508935
C14	C15	1.389196
C15	H32	1.082348
C16	H34	1.095753
C16	H33	1.092775
C17	C21	1.462270
C18	H35	1.081114
C18	C22	1.382920
C19	C22	1.384967
C20	H37	1.098127
C20	H36	1.095838
C20	C23	1.512667
C21	C26	1.393976
C21	C25	1.394378
C22	H38	1.081100
C23	C27	1.541506
C24	C31	1.483345
C25	H39	1.082031
C25	C28	1.386366
C26	H40	1.081878
C26	C29	1.385340
C28	C30	1.388409
C28	H41	1.081681
C29	H42	1.081828
C29	C30	1.387937
C30	H43	1.081825

Solvation input


CPCM Dielectric	-0.05305353Eh
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	-2061.57056292	Eh
Nuclear Repulsion	3390.15357507	Eh
Electronic Energy	-5451.72413799	Eh
One Electron Energy	-9577.36095677	Eh
Two Electron Energy	4125.63681879	Eh
Potential Energy	-4116.45157688	Eh
Kinetic Energy	2054.88101397	Eh
Virial Ratio	2.00325544
Dispersion correction	-0.026165077	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-25.29218	27.49997	2.20779
y	2.01933	-1.51164	0.50770
z	-14.90355	12.64959	-2.25396
μ [Debye]			8.12281

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2061.57056292	Eh
Final Single Point Energy	-2061.59672799
CPCM Dielectric	-0.05305353	Eh
Nuclear Repulsion	3390.15357507	Eh
Dispersion correction	-0.026165077	Eh

Report data

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