flupoxam_CONF26_octanol

Title:	flupoxam_CONF26_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/295261
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C19H14ClF5N4O2
Calculation type:	Single point
Method:

JOB |

Atomic coordinates [Å]

45
flupoxam_CONF26_octanol
Cl	1.069300	-4.837238	1.175606
F	5.123265	0.847735	-1.558323
F	3.342854	0.569120	-2.785126
F	1.790947	1.711440	-1.007732
F	3.572714	2.891884	-1.207818
F	3.305928	1.647289	0.530025
O	2.267598	-1.038791	-0.709593
O	-6.175017	-0.022304	-1.743002
N	-2.541733	-0.322800	0.075444
N	-3.697183	-0.535522	-0.549027
N	-3.442637	1.637458	-0.105661
N	-5.903344	2.182375	-1.289012
C	-1.670118	-1.410822	0.323720
C	0.534476	-2.366601	0.218527
C	-0.338337	-1.320432	-0.047704
C	1.991690	-2.288165	-0.134551
C	-2.394153	0.995081	0.353273
C	-2.172627	-2.547696	0.932752
C	0.017474	-3.504697	0.832823
C	3.632070	-0.808984	-0.886941
C	-1.274578	1.616724	1.061309
C	-1.318682	-3.607098	1.181887
C	3.802967	0.559033	-1.513403
C	-4.204968	0.666013	-0.640902
C	-0.852040	2.881570	0.655348
C	-0.651202	0.999648	2.145523
C	3.099263	1.723128	-0.783079
C	0.193120	3.511670	1.311346
C	0.395250	1.633582	2.795585
C	0.823441	2.886450	2.377848
C	-5.525356	0.902008	-1.280654
H	0.018621	-0.429722	-0.543754
H	2.593663	-2.435902	0.772242
H	2.257529	-3.098006	-0.827127
H	-3.214403	-2.608527	1.217053
H	4.182132	-0.843904	0.061093
H	4.094401	-1.544917	-1.559300
H	-1.693666	-4.502805	1.657694
H	-1.335075	3.367167	-0.182628
H	-0.987645	0.035014	2.501660
H	0.519694	4.489922	0.983713
H	0.873442	1.147883	3.635962
H	1.642790	3.376527	2.887475
H	-5.324200	2.904159	-0.891718
H	-6.786250	2.446444	-1.696707

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	1.731908
F2	C23	1.352240
F3	C23	1.352437
F4	C27	1.327515
F5	C27	1.330620
F6	C27	1.331429
O7	C16	1.402759
O7	C20	1.395008
O8	C31	1.220728
N9	C13	1.416032
N9	C17	1.354909
N9	N10	1.330518
N10	C24	1.307659
N11	C24	1.345859
N11	C17	1.312474
N12	C31	1.335022
N12	H45	1.007706
N12	H44	1.007086
C13	C15	1.385556
C13	C18	1.384167
C14	C16	1.501429
C14	C19	1.392808
C14	C15	1.388219
C15	H32	1.080208
C16	H33	1.098395
C16	H34	1.098260
C17	C21	1.463285
C18	C22	1.383338
C18	H35	1.081584
C19	C22	1.384790
C20	C23	1.514309
C20	H37	1.098824
C20	H36	1.096611
C21	C26	1.394597
C21	C25	1.393979
C22	H38	1.081340
C23	C27	1.543920
C24	C31	1.486069
C25	C28	1.385539
C25	H39	1.082280
C26	C29	1.385466
C26	H40	1.081918
C28	C30	1.387671
C28	H41	1.082114
C29	C30	1.388355
C29	H42	1.082037
C30	H43	1.082233

Solvation input


CPCM Dielectric	-0.04362598Eh
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	-2061.57737798	Eh
Nuclear Repulsion	3397.39285411	Eh
Electronic Energy	-5458.97023209	Eh
One Electron Energy	-9592.56282107	Eh
Two Electron Energy	4133.59258898	Eh
Potential Energy	-4116.47075654	Eh
Kinetic Energy	2054.89337856	Eh
Virial Ratio	2.00325272
Dispersion correction	-0.025000861	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-20.55147	23.14014	2.58868
y	1.43650	-0.99593	0.44057
z	11.84565	-9.92407	1.92158
μ [Debye]			8.27074

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2061.57737798	Eh
CPCM Dielectric	-0.04362598	Eh
Nuclear Repulsion	3397.39285411	Eh
Dispersion correction	-0.025000861	Eh

Report data

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