flupoxam_CONF22_water

Title:	flupoxam_CONF22_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/371703
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_CONF22_water
Cl	1.123531	-4.916372	-1.095355
F	3.662805	0.697107	2.874636
F	4.758470	0.522416	0.995444
F	1.599506	1.934073	1.482137
F	2.803266	1.865386	-0.306978
F	3.518401	2.911827	1.427605
O	2.658392	-0.889249	-0.119765
O	-5.776155	0.163863	2.112489
N	-2.350731	-0.282450	-0.029044
N	-3.425793	-0.434570	0.740122
N	-3.261435	1.683017	0.044082
N	-5.596182	2.318800	1.438462
C	-1.502446	-1.389226	-0.281008
C	0.711727	-2.309695	-0.498895
C	-0.125330	-1.231224	-0.246238
C	2.212414	-2.156391	-0.530264
C	-2.261445	0.998039	-0.458488
C	-2.075631	-2.620816	-0.551056
C	0.121134	-3.541901	-0.765824
C	2.785118	-0.743864	1.269833
C	-1.244430	1.526405	-1.368133
C	-1.253040	-3.707069	-0.787807
C	3.518995	0.553177	1.537395
C	-3.940667	0.766961	0.758506
C	-0.620486	2.733092	-1.061459
C	-0.916759	0.855488	-2.545247
C	2.844628	1.838980	1.019294
C	0.330898	3.259178	-1.921964
C	0.034922	1.386423	-3.400904
C	0.661998	2.586096	-3.089773
C	-5.191092	1.051929	1.503730
H	0.298507	-0.262604	-0.019742
H	2.686215	-2.943530	0.067808
H	2.558924	-2.287732	-1.558438
H	-3.149151	-2.741896	-0.584306
H	1.820180	-0.731464	1.788240
H	3.380294	-1.556117	1.706982
H	-1.686197	-4.674349	-1.001428
H	-0.872075	3.256529	-0.148429
H	-1.411761	-0.071711	-2.803954
H	0.816091	4.194373	-1.676417
H	0.282424	0.864911	-4.315708
H	1.405871	2.997542	-3.759137
H	-5.082353	3.008912	0.915483
H	-6.442798	2.605127	1.904632

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	1.732790
F2	C23	1.352631
F3	C23	1.353128
F4	C27	1.331764
F5	C27	1.327180
F6	C27	1.331048
O7	C16	1.404655
O7	C20	1.402918
O8	C31	1.225376
N9	C13	1.417048
N9	N10	1.330607
N9	C17	1.353531
N10	C24	1.307329
N11	C17	1.312155
N11	C24	1.345703
N12	C31	1.331661
N12	H45	1.007996
N12	H44	1.006867
C13	C15	1.386586
C13	C18	1.385020
C14	C19	1.392258
C14	C16	1.508823
C14	C15	1.388380
C15	H32	1.081278
C16	H34	1.092914
C16	H33	1.096251
C17	C21	1.463197
C18	H35	1.080838
C18	C22	1.382987
C19	C22	1.384239
C20	C23	1.514094
C20	H37	1.097765
C20	H36	1.095447
C21	C26	1.393950
C21	C25	1.392641
C22	H38	1.081152
C23	C27	1.541586
C24	C31	1.483283
C25	H39	1.082085
C25	C28	1.386494
C26	C29	1.385546
C26	H40	1.082430
C28	C30	1.387964
C28	H41	1.081802
C29	C30	1.388972
C29	H42	1.081711
C30	H43	1.081981

Solvation input


CPCM Dielectric	-0.05324816Eh
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	-2061.56951599	Eh
Nuclear Repulsion	3411.25876416	Eh
Electronic Energy	-5472.82828015	Eh
One Electron Energy	-9619.72028428	Eh
Two Electron Energy	4146.89200414	Eh
Potential Energy	-4116.45039801	Eh
Kinetic Energy	2054.88088202	Eh
Virial Ratio	2.00325500
Dispersion correction	-0.025370243	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-22.13654	23.59893	1.46239
y	0.64586	-0.28476	0.36110
z	-13.38424	11.74055	-1.64368
μ [Debye]			5.66694

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2061.56951599	Eh
Final Single Point Energy	-2061.59488623
CPCM Dielectric	-0.05324816	Eh
Nuclear Repulsion	3411.25876416	Eh
Dispersion correction	-0.025370243	Eh

Report data

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