flupoxam_CONF327_water

Title:	flupoxam_CONF327_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/371679
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_CONF327_water
Cl	1.252268	-4.267219	0.022476
F	3.579758	0.920329	-1.024845
F	2.976814	1.413856	1.004859
F	6.149591	0.482391	-0.123357
F	5.534089	1.030141	1.869872
F	5.366233	2.451656	0.260861
O	2.326605	-1.191320	0.172926
O	-7.167384	-0.433471	0.316959
N	-3.133248	-0.336425	-0.152607
N	-4.402879	-0.670320	0.055583
N	-4.233679	1.514477	-0.393310
N	-6.999890	1.781744	-0.128579
C	-2.101346	-1.300554	-0.059192
C	0.135365	-1.875642	0.629748
C	-0.923951	-0.981324	0.598720
C	1.435260	-1.456904	1.244641
C	-3.035670	0.984115	-0.434970
C	-2.264848	-2.541531	-0.651712
C	-0.036101	-3.114546	0.016174
C	3.624583	-0.825639	0.558355
C	-1.786048	1.683563	-0.739304
C	-1.229404	-3.458788	-0.598503
C	3.830739	0.653404	0.278417
C	-5.027716	0.468460	-0.095936
C	-1.479592	2.854872	-0.052487
C	-0.891886	1.178483	-1.682154
C	5.248607	1.165652	0.577676
C	-0.276557	3.502637	-0.289820
C	0.309940	1.827657	-1.912387
C	0.623884	2.984977	-1.210630
C	-6.500823	0.559756	0.050288
H	-0.811587	-0.024328	1.091431
H	1.274443	-0.570635	1.864189
H	1.835230	-2.243020	1.893343
H	-3.183729	-2.796305	-1.161645
H	3.824515	-1.033703	1.613886
H	4.342233	-1.404158	-0.028932
H	-1.349943	-4.430045	-1.057765
H	-2.170497	3.247818	0.681943
H	-1.131871	0.281152	-2.238319
H	-0.039000	4.406989	0.254227
H	0.999992	1.430560	-2.644555
H	1.565760	3.487079	-1.387834
H	-6.407164	2.565587	-0.348108
H	-7.991877	1.938584	-0.043830

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	1.728754
F2	C23	1.353784
F3	C23	1.354693
F4	C27	1.330438
F5	C27	1.330276
F6	C27	1.329667
O7	C20	1.402507
O7	C16	1.419015
O8	C31	1.225527
N9	C13	1.415307
N9	N10	1.329207
N9	C17	1.353911
N10	C24	1.307746
N11	C24	1.346506
N11	C17	1.310818
N12	H45	1.007879
N12	C31	1.332035
N12	H44	1.006939
C13	C15	1.386007
C13	C18	1.384860
C14	C16	1.497719
C14	C19	1.393110
C14	C15	1.386693
C15	H32	1.082234
C16	H34	1.094883
C16	H33	1.093240
C17	C21	1.464036
C18	H35	1.081334
C18	C22	1.384318
C19	C22	1.385750
C20	C23	1.519353
C20	H36	1.094262
C20	H37	1.092983
C21	C26	1.394130
C21	C25	1.391976
C22	H38	1.081107
C23	C27	1.536979
C24	C31	1.483159
C25	C28	1.386802
C25	H39	1.082194
C26	H40	1.082643
C26	C29	1.385215
C28	H41	1.081792
C28	C30	1.388041
C29	H42	1.081632
C29	C30	1.389393
C30	H43	1.081960

Solvation input


CPCM Dielectric	-0.05465089Eh
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	-2061.56828768	Eh
Nuclear Repulsion	3321.66423048	Eh
Electronic Energy	-5383.23251816	Eh
One Electron Energy	-9441.04695244	Eh
Two Electron Energy	4057.81443427	Eh
Potential Energy	-4116.46832718	Eh
Kinetic Energy	2054.90003950	Eh
Virial Ratio	2.00324505
Dispersion correction	-0.024587640	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-32.69639	35.02942	2.33303
y	4.32519	-3.16981	1.15538
z	-3.14347	3.42469	0.28122
μ [Debye]			6.65592

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2061.56828768	Eh
Final Single Point Energy	-2061.59287532
CPCM Dielectric	-0.05465089	Eh
Nuclear Repulsion	3321.66423048	Eh
Dispersion correction	-0.024587640	Eh

Report data

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