flupoxam_CONF194_water

Title:	flupoxam_CONF194_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/371711
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_CONF194_water
Cl	1.566931	-3.673207	1.009855
F	5.487087	0.655543	-0.953358
F	3.589158	1.690046	-0.650479
F	3.208435	0.443080	1.690114
F	5.186121	1.273576	1.574455
F	4.898321	-0.852114	1.353414
O	2.258889	-0.740958	-0.637820
O	-7.113247	-0.542870	-0.050364
N	-3.061452	-0.214079	-0.126813
N	-4.323319	-0.621196	-0.035057
N	-4.239898	1.553972	-0.550107
N	-7.024956	1.659878	-0.572910
C	-1.986404	-1.107621	0.092476
C	0.224879	-1.862738	-0.495083
C	-0.890679	-1.079993	-0.754554
C	1.454095	-1.679268	-1.329409
C	-3.014278	1.105775	-0.426369
C	-2.019755	-1.970352	1.176071
C	0.190669	-2.703646	0.614290
C	3.537631	-0.604358	-1.187920
C	-1.788588	1.893856	-0.570146
C	-0.928846	-2.784024	1.427216
C	4.237352	0.518217	-0.453111
C	-4.996272	0.468817	-0.298649
C	-1.631656	2.702983	-1.692078
C	-0.778738	1.835447	0.389582
C	4.380008	0.341058	1.072016
C	-0.465277	3.433502	-1.861825
C	0.386597	2.563167	0.212059
C	0.547011	3.359438	-0.915073
C	-6.479428	0.476978	-0.295286
H	-0.881031	-0.432196	-1.621732
H	1.990388	-2.622449	-1.474301
H	1.185982	-1.298579	-2.320546
H	-2.877024	-2.001599	1.834317
H	4.124792	-1.525960	-1.101843
H	3.506802	-0.333600	-2.251919
H	-0.943970	-3.455125	2.274673
H	-2.412105	2.746495	-2.440590
H	-0.900162	1.225530	1.275672
H	-0.345428	4.054777	-2.739290
H	1.167003	2.513290	0.959353
H	1.457953	3.926803	-1.052794
H	-6.456694	2.469370	-0.761534
H	-8.027462	1.763182	-0.586016

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	1.729340
F2	C23	1.353123
F3	C23	1.353622
F4	C27	1.328547
F5	C27	1.331110
F6	C27	1.330974
O7	C20	1.398732
O7	C16	1.416480
O8	C31	1.225481
N9	N10	1.329087
N9	C13	1.415003
N9	C17	1.354243
N10	C24	1.307851
N11	C17	1.310853
N11	C24	1.346438
N12	C31	1.331889
N12	H44	1.006865
N12	H45	1.007900
C13	C18	1.385495
C13	C15	1.385221
C14	C19	1.392482
C14	C16	1.496908
C14	C15	1.387258
C15	H32	1.082466
C16	H33	1.094621
C16	H34	1.095062
C17	C21	1.464261
C18	H35	1.081284
C18	C22	1.383914
C19	C22	1.385865
C20	H36	1.096138
C20	H37	1.098342
C20	C23	1.513185
C21	C26	1.394377
C21	C25	1.392137
C22	H38	1.081105
C23	C27	1.541995
C24	C31	1.483182
C25	C28	1.386691
C25	H39	1.082250
C26	H40	1.082542
C26	C29	1.385315
C28	H41	1.081800
C28	C30	1.388003
C29	H42	1.081651
C29	C30	1.389319
C30	H43	1.081982

Solvation input


CPCM Dielectric	-0.05464834Eh
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	-2061.56860302	Eh
Nuclear Repulsion	3366.86725334	Eh
Electronic Energy	-5428.43585636	Eh
One Electron Energy	-9531.64362558	Eh
Two Electron Energy	4103.20776922	Eh
Potential Energy	-4116.47333111	Eh
Kinetic Energy	2054.90472808	Eh
Virial Ratio	2.00324291
Dispersion correction	-0.025010205	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-32.01678	33.93077	1.91399
y	8.39568	-7.28102	1.11466
z	-13.40249	11.72243	-1.68007
μ [Debye]			7.06622

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2061.56860302	Eh
Final Single Point Energy	-2061.59361323
CPCM Dielectric	-0.05464834	Eh
Nuclear Repulsion	3366.86725334	Eh
Dispersion correction	-0.025010205	Eh

Report data

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