flupoxam_CONF297_octanol

Title:	flupoxam_CONF297_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/371824
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_CONF297_octanol
Cl	1.247647	-4.409405	1.836577
F	1.761359	1.094106	-1.253284
F	2.575492	0.161810	0.537156
F	4.264795	1.820191	-2.032886
F	5.115312	0.839917	-0.309034
F	3.758180	2.492276	-0.050711
O	1.922963	-1.647893	-1.552816
O	-6.106492	1.651827	-1.656187
N	-2.550840	-0.254923	0.121822
N	-3.746591	-0.634214	-0.323010
N	-3.508186	1.573771	-0.542686
N	-6.292452	-0.591485	-1.401919
C	-1.621008	-1.236074	0.552163
C	0.485911	-2.357553	0.248573
C	-0.431549	-1.390363	-0.140259
C	1.772703	-2.576494	-0.503603
C	-2.413265	1.084894	-0.007696
C	-1.936307	-2.036932	1.635538
C	0.151683	-3.164405	1.333573
C	3.070672	-0.850325	-1.547029
C	-1.253790	1.880807	0.394672
C	-1.037152	-3.012832	2.027598
C	2.836221	0.434224	-0.764790
C	-4.286508	0.492823	-0.714748
C	-0.489242	1.567293	1.517502
C	-0.946042	3.020950	-0.347675
C	4.016939	1.418295	-0.788859
C	0.572498	2.380078	1.882943
C	0.116528	3.828298	0.022292
C	0.879080	3.509773	1.137877
C	-5.650840	0.576441	-1.302859
H	-0.229515	-0.761337	-0.995488
H	2.619739	-2.548196	0.189653
H	1.763358	-3.583007	-0.936965
H	-2.865470	-1.903591	2.173185
H	3.939653	-1.376535	-1.139043
H	3.300410	-0.598014	-2.584408
H	-1.263551	-3.650912	2.870757
H	-0.728484	0.708852	2.131072
H	-1.538589	3.274284	-1.217085
H	1.156080	2.132332	2.759713
H	0.348928	4.708266	-0.563141
H	1.705482	4.144629	1.429287
H	-5.873681	-1.457368	-1.104033
H	-7.218133	-0.626828	-1.798632

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	1.733256
F2	C23	1.352553
F3	C23	1.355453
F4	C27	1.330622
F5	C27	1.330856
F6	C27	1.328629
O7	C16	1.409158
O7	C20	1.397635
O8	C31	1.220211
N9	C17	1.353075
N9	C13	1.418604
N9	N10	1.330999
N10	C24	1.309649
N11	C24	1.343071
N11	C17	1.313037
N12	H44	1.006905
N12	H45	1.007728
N12	C31	1.336237
C13	C15	1.384943
C13	C18	1.383650
C14	C16	1.506498
C14	C19	1.392819
C14	C15	1.388661
C15	H32	1.080698
C16	H33	1.094931
C16	H34	1.095882
C17	C21	1.462792
C18	H35	1.081752
C18	C22	1.383680
C19	C22	1.384909
C20	C23	1.522147
C20	H37	1.092060
C20	H36	1.094750
C21	C26	1.394889
C21	C25	1.394120
C22	H38	1.081351
C23	C27	1.537228
C24	C31	1.488042
C25	H39	1.081955
C25	C28	1.386167
C26	C29	1.384825
C26	H40	1.082203
C28	H41	1.081976
C28	C30	1.387561
C29	C30	1.388335
C29	H42	1.082167
C30	H43	1.082082

Solvation input


CPCM Dielectric	-0.04570790Eh
Parameters:
Epsilon	9.8629
Refrac	1.4295
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
F	1.7300
O	1.6280
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-2061.57399039	Eh
Nuclear Repulsion	3437.98161846	Eh
Electronic Energy	-5499.55560885	Eh
One Electron Energy	-9673.92755946	Eh
Two Electron Energy	4174.37195061	Eh
Potential Energy	-4116.44846741	Eh
Kinetic Energy	2054.87447702	Eh
Virial Ratio	2.00326030
Dispersion correction	-0.026574130	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-22.67425	25.26826	2.59400
y	-1.58777	-1.31033	-2.89810
z	1.78448	-0.90160	0.88287
μ [Debye]			10.13770

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2061.57399039	Eh
Final Single Point Energy	-2061.60056452
CPCM Dielectric	-0.0457079	Eh
Nuclear Repulsion	3437.98161846	Eh
Dispersion correction	-0.026574130	Eh

Report data

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