flupoxam_CONF60_octanol

Title:	flupoxam_CONF60_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/371758
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_CONF60_octanol
Cl	1.383835	-4.121758	0.270943
F	4.488397	0.110698	-1.414921
F	3.286856	1.657615	-0.451215
F	5.894297	1.322155	0.426826
F	5.365138	-0.627984	1.174956
F	4.366171	1.131076	1.923297
O	2.068309	-0.262542	1.133923
O	-7.084893	-0.490885	0.260236
N	-3.036665	-0.242583	-0.147770
N	-4.296649	-0.629806	0.034969
N	-4.208093	1.562477	-0.384972
N	-6.978741	1.730451	-0.179680
C	-1.979406	-1.173866	-0.018245
C	0.181489	-1.755744	0.885264
C	-0.879962	-0.864451	0.760420
C	1.358548	-1.330685	1.724232
C	-2.987596	1.083809	-0.412912
C	-2.064914	-2.394807	-0.670733
C	0.094219	-2.965366	0.202996
C	2.750037	-0.609241	-0.037826
C	-1.776464	1.851815	-0.706152
C	-1.023654	-3.294515	-0.552773
C	3.826012	0.428420	-0.278347
C	-4.967059	0.483465	-0.113211
C	-1.598608	3.091266	-0.096670
C	-0.818381	1.377400	-1.600986
C	4.879809	0.565790	0.838562
C	-0.461364	3.838352	-0.362952
C	0.312828	2.131376	-1.867582
C	0.497104	3.358648	-1.244284
C	-6.448396	0.520079	0.009368
H	-0.840436	0.076069	1.296201
H	0.999724	-0.954800	2.683039
H	2.027783	-2.169454	1.934652
H	-2.930451	-2.643674	-1.269833
H	3.223460	-1.595364	0.030994
H	2.092342	-0.623706	-0.916907
H	-1.077826	-4.246811	-1.062077
H	-2.342775	3.464846	0.595058
H	-0.958854	0.430091	-2.105840
H	-0.323630	4.795773	0.122209
H	1.047269	1.762899	-2.571397
H	1.382962	3.944719	-1.451344
H	-6.404408	2.530621	-0.389939
H	-7.975970	1.861948	-0.118315

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	1.733485
F2	C23	1.353330
F3	C23	1.353327
F4	C27	1.330714
F5	C27	1.331841
F6	C27	1.326658
O7	C16	1.411791
O7	C20	1.399267
O8	C31	1.220701
N9	C13	1.414871
N9	N10	1.330750
N9	C17	1.353523
N10	C24	1.307968
N11	C24	1.346904
N11	C17	1.311303
N12	H45	1.007732
N12	C31	1.334918
N12	H44	1.007144
C13	C15	1.382329
C13	C18	1.386993
C14	C16	1.506655
C14	C19	1.391507
C14	C15	1.391642
C15	H32	1.083144
C16	H34	1.093474
C16	H33	1.090576
C17	C21	1.463784
C18	H35	1.081670
C18	C22	1.381163
C19	C22	1.388944
C20	H37	1.097978
C20	H36	1.096040
C20	C23	1.514039
C21	C26	1.394174
C21	C25	1.392602
C22	H38	1.081292
C23	C27	1.541702
C24	C31	1.486851
C25	C28	1.386495
C25	H39	1.082513
C26	H40	1.082592
C26	C29	1.385347
C28	C30	1.387632
C28	H41	1.082131
C29	H42	1.081912
C29	C30	1.388760
C30	H43	1.082173

Solvation input


CPCM Dielectric	-0.04401315Eh
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	-2061.57520449	Eh
Nuclear Repulsion	3346.14731236	Eh
Electronic Energy	-5407.72251685	Eh
One Electron Energy	-9489.33055571	Eh
Two Electron Energy	4081.60803886	Eh
Potential Energy	-4116.46851552	Eh
Kinetic Energy	2054.89331103	Eh
Virial Ratio	2.00325170
Dispersion correction	-0.025412711	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-35.18048	36.46013	1.27965
y	8.38371	-7.55115	0.83256
z	-5.03557	4.41167	-0.62390
μ [Debye]			4.19197

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2061.57520449	Eh
Final Single Point Energy	-2061.6006172
CPCM Dielectric	-0.04401315	Eh
Nuclear Repulsion	3346.14731236	Eh
Dispersion correction	-0.025412711	Eh

Report data

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