flupoxam_CONF189_octanol

Title:	flupoxam_CONF189_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/371868
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_CONF189_octanol
Cl	1.105784	-4.964263	-0.788953
F	1.604061	1.565932	1.271943
F	3.020067	1.201704	2.888922
F	5.015055	0.940370	0.886205
F	4.063819	2.856024	1.163635
F	3.554720	1.643352	-0.535167
O	2.478060	-0.843915	0.062458
O	-5.934796	2.141823	1.041083
N	-2.494385	-0.340393	-0.174830
N	-3.658400	-0.507086	0.447859
N	-3.409449	1.629424	-0.143067
N	-6.140727	-0.052806	1.560772
C	-1.620212	-1.444728	-0.320429
C	0.612758	-2.348393	-0.315935
C	-0.253218	-1.275031	-0.165418
C	2.108400	-2.166937	-0.225816
C	-2.354318	0.959006	-0.539922
C	-2.155575	-2.691423	-0.602601
C	0.060987	-3.595289	-0.594916
C	2.621117	-0.565599	1.427328
C	-1.216460	1.540138	-1.256463
C	-1.305079	-3.775191	-0.730402
C	2.759131	0.934311	1.589157
C	-4.174416	0.694944	0.447504
C	-0.665107	0.929510	-2.381573
C	-0.687843	2.743678	-0.795671
C	3.869229	1.604474	0.753612
C	0.420388	1.507772	-3.019451
C	0.398994	3.316833	-1.437186
C	0.959735	2.696178	-2.544240
C	-5.501642	1.001706	1.046277
H	0.143370	-0.300554	0.075216
H	2.535002	-2.865394	0.503889
H	2.554114	-2.414476	-1.192935
H	-3.221525	-2.824977	-0.724656
H	1.753757	-0.881310	2.022060
H	3.503666	-1.059695	1.850412
H	-1.710359	-4.753760	-0.949098
H	-1.084911	0.009943	-2.768861
H	-1.116740	3.223325	0.074639
H	0.844966	1.029113	-3.892110
H	0.812438	4.245395	-1.065828
H	1.812112	3.140949	-3.041332
H	-5.742831	-0.977481	1.541493
H	-7.046721	0.064366	1.986053

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	1.733015
F2	C23	1.354163
F3	C23	1.352396
F4	C27	1.330989
F5	C27	1.331301
F6	C27	1.327169
O7	C16	1.403616
O7	C20	1.400284
O8	C31	1.219638
N9	C13	1.415957
N9	N10	1.330586
N9	C17	1.356963
N10	C24	1.308109
N11	C17	1.311585
N11	C24	1.344322
N12	H44	1.006835
N12	C31	1.336088
N12	H45	1.007680
C13	C15	1.386181
C13	C18	1.385815
C14	C16	1.509302
C14	C15	1.387327
C14	C19	1.391773
C15	H32	1.079255
C16	H33	1.096495
C16	H34	1.093277
C17	C21	1.464878
C18	H35	1.081195
C18	C22	1.383557
C19	C22	1.384506
C20	C23	1.514915
C20	H36	1.098041
C20	H37	1.096368
C21	C26	1.392937
C21	C25	1.393818
C22	H38	1.081516
C23	C27	1.542586
C24	C31	1.488006
C25	H39	1.082511
C25	C28	1.385487
C26	H40	1.082337
C26	C29	1.386096
C28	H41	1.082088
C28	C30	1.388895
C29	H42	1.082160
C29	C30	1.387520
C30	H43	1.082344

Solvation input


CPCM Dielectric	-0.04629368Eh
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	-2061.57452448	Eh
Nuclear Repulsion	3407.78953528	Eh
Electronic Energy	-5469.36405976	Eh
One Electron Energy	-9613.08849207	Eh
Two Electron Energy	4143.72443231	Eh
Potential Energy	-4116.45130012	Eh
Kinetic Energy	2054.87677564	Eh
Virial Ratio	2.00325944
Dispersion correction	-0.025518218	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-23.39838	24.98349	1.58511
y	-5.12705	1.48422	-3.64283
z	-9.40165	9.35172	-0.04994
μ [Debye]			10.09875

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2061.57452448	Eh
Final Single Point Energy	-2061.6000427
CPCM Dielectric	-0.04629368	Eh
Nuclear Repulsion	3407.78953528	Eh
Dispersion correction	-0.025518218	Eh

Report data

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