flupoxam_CONF467_water

Title:	flupoxam_CONF467_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/371665
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_CONF467_water
Cl	1.500719	-4.425327	-1.700452
F	4.533523	0.851437	1.831827
F	2.515884	1.549811	1.423311
F	3.249245	1.948877	3.959470
F	3.716787	-0.133129	4.240134
F	1.687499	0.472296	3.829063
O	3.119752	-0.713332	0.090776
O	-2.002725	2.746907	2.730648
N	-1.703733	0.383772	-0.571188
N	-1.567725	0.975411	0.614405
N	-3.174134	1.974859	-0.575773
N	-3.638498	3.745393	1.519792
C	-0.937431	-0.769540	-0.875591
C	1.206768	-1.867019	-0.872878
C	0.428580	-0.738770	-0.649906
C	2.693015	-1.857295	-0.608701
C	-2.670967	0.996061	-1.290886
C	-1.559308	-1.909343	-1.356883
C	0.571898	-2.999702	-1.374498
C	2.867910	-0.781794	1.472325
C	-3.077385	0.653613	-2.652577
C	-0.790126	-3.027798	-1.624578
C	3.225225	0.574747	2.039898
C	-2.470102	1.920548	0.569120
C	-4.433357	0.679232	-2.972947
C	-2.140281	0.340494	-3.636174
C	2.964667	0.717856	3.549353
C	-4.848400	0.377857	-4.260483
C	-2.561853	0.039708	-4.921694
C	-3.914702	0.053152	-5.235274
C	-2.677476	2.843489	1.712277
H	0.884252	0.173490	-0.291044
H	2.985041	-2.767768	-0.072769
H	3.233412	-1.861528	-1.558328
H	-2.628405	-1.942817	-1.514242
H	1.817679	-1.000852	1.693983
H	3.475296	-1.558567	1.951119
H	-1.258287	-3.923795	-2.007577
H	-5.164543	0.922498	-2.213460
H	-1.081805	0.348227	-3.410334
H	-5.903155	0.393971	-4.500398
H	-1.830135	-0.199356	-5.681700
H	-4.240514	-0.184520	-6.239352
H	-4.162631	3.774652	0.660598
H	-3.859932	4.415730	2.239156

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	1.732444
F2	C23	1.353327
F3	C23	1.354287
F4	C27	1.328380
F5	C27	1.329300
F6	C27	1.330299
O7	C20	1.405983
O7	C16	1.407133
O8	C31	1.225437
N9	C17	1.352185
N9	N10	1.331978
N9	C13	1.417748
N10	C24	1.307524
N11	C17	1.312482
N11	C24	1.345136
N12	H44	1.006869
N12	C31	1.331933
N12	H45	1.007903
C13	C15	1.384871
C13	C18	1.384747
C14	C15	1.388610
C14	C16	1.509574
C14	C19	1.391996
C15	H32	1.081035
C16	H33	1.096113
C16	H34	1.092629
C17	C21	1.461728
C18	H35	1.081134
C18	C22	1.383562
C19	C22	1.385077
C20	H37	1.096147
C20	H36	1.095493
C20	C23	1.513280
C21	C25	1.393540
C21	C26	1.394156
C22	H38	1.081052
C23	C27	1.538449
C24	C31	1.483790
C25	H39	1.081957
C25	C28	1.385942
C26	C29	1.385914
C26	H40	1.082328
C28	C30	1.388324
C28	H41	1.081817
C29	C30	1.388781
C29	H42	1.081745
C30	H43	1.082042

Solvation input


CPCM Dielectric	-0.05517976Eh
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	-2061.57009945	Eh
Nuclear Repulsion	3298.97250454	Eh
Electronic Energy	-5360.54260399	Eh
One Electron Energy	-9396.52859363	Eh
Two Electron Energy	4035.98598963	Eh
Potential Energy	-4116.44593957	Eh
Kinetic Energy	2054.87584012	Eh
Virial Ratio	2.00325774
Dispersion correction	-0.022937397	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-33.12411	31.23063	-1.89348
y	-1.58820	-0.26407	-1.85227
z	-31.35257	28.26638	-3.08619
μ [Debye]			10.33757

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2061.57009945	Eh
Final Single Point Energy	-2061.59303685
CPCM Dielectric	-0.05517976	Eh
Nuclear Repulsion	3298.97250454	Eh
Dispersion correction	-0.022937397	Eh

Report data

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