flupoxam_CONF390_octanol

Title:	flupoxam_CONF390_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/371800
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_CONF390_octanol
Cl	1.582152	-3.544986	-0.300688
F	4.153500	1.097665	0.558058
F	3.712534	0.895262	2.677832
F	6.409365	-0.454311	0.902729
F	5.997451	-0.569307	3.015731
F	6.327532	1.344554	2.085123
O	2.194294	-0.888003	1.278193
O	-6.807471	-0.329997	1.574111
N	-3.218784	-0.125193	-0.339329
N	-4.277939	-0.463119	0.391946
N	-4.642712	1.475384	-0.655084
N	-7.191355	1.613312	0.473189
C	-2.061876	-0.940242	-0.325964
C	0.333232	-1.145683	-0.155042
C	-0.812722	-0.363872	-0.156919
C	1.675373	-0.501388	0.018048
C	-3.447108	1.044993	-0.980323
C	-2.194926	-2.311904	-0.461397
C	0.185207	-2.524177	-0.290957
C	3.576105	-1.057983	1.357381
C	-2.521169	1.720564	-1.891528
C	-1.062191	-3.108050	-0.436139
C	4.277794	0.265313	1.623355
C	-5.108090	0.524332	0.176697
C	-2.323745	3.092281	-1.749086
C	-1.858040	1.027822	-2.903125
C	5.783550	0.144663	1.913704
C	-1.456706	3.760894	-2.599248
C	-0.996488	1.703002	-3.753235
C	-0.790163	3.067710	-3.600378
C	-6.452133	0.554844	0.812088
H	-0.716792	0.704831	-0.013413
H	2.345659	-0.803799	-0.794403
H	1.561642	0.584264	-0.043570
H	-3.169185	-2.764254	-0.588710
H	3.773027	-1.740650	2.186706
H	3.992569	-1.511357	0.450995
H	-1.158386	-4.180103	-0.540215
H	-2.838290	3.633351	-0.965354
H	-2.022990	-0.033104	-3.042220
H	-1.300362	4.824730	-2.476943
H	-0.488524	1.161414	-4.540357
H	-0.112563	3.590795	-4.262786
H	-6.849541	2.315658	-0.162379
H	-8.119174	1.724929	0.850413

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	1.730203
F2	C23	1.357614
F3	C23	1.352138
F4	C27	1.331347
F5	C27	1.330402
F6	C27	1.328548
O7	C20	1.394477
O7	C16	1.416586
O8	C31	1.220610
N9	N10	1.330701
N9	C13	1.415245
N9	C17	1.353640
N10	C24	1.307877
N11	C17	1.311673
N11	C24	1.346453
N12	H44	1.007012
N12	H45	1.007772
N12	C31	1.334787
C13	C18	1.384739
C13	C15	1.386061
C14	C15	1.387243
C14	C19	1.393065
C14	C16	1.498806
C15	H32	1.082554
C16	H33	1.095816
C16	H34	1.093331
C17	C21	1.464259
C18	H35	1.081670
C18	C22	1.384765
C19	C22	1.384914
C20	H37	1.095685
C20	H36	1.092059
C20	C23	1.521257
C21	C26	1.393901
C21	C25	1.393152
C22	H38	1.081380
C23	C27	1.538233
C24	C31	1.486978
C25	H39	1.082474
C25	C28	1.386209
C26	C29	1.385939
C26	H40	1.082645
C28	H41	1.082196
C28	C30	1.388180
C29	H42	1.082084
C29	C30	1.388655
C30	H43	1.082379

Solvation input


CPCM Dielectric	-0.04513992Eh
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	-2061.57607290	Eh
Nuclear Repulsion	3208.30445364	Eh
Electronic Energy	-5269.88052654	Eh
One Electron Energy	-9213.96723520	Eh
Two Electron Energy	3944.08670866	Eh
Potential Energy	-4116.46309404	Eh
Kinetic Energy	2054.88702114	Eh
Virial Ratio	2.00325519
Dispersion correction	-0.022686052	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-41.40206	42.70171	1.29965
y	9.63894	-8.55152	1.08742
z	-21.72280	18.98573	-2.73707
μ [Debye]			8.18252

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2061.5760729	Eh
Final Single Point Energy	-2061.59875895
CPCM Dielectric	-0.04513992	Eh
Nuclear Repulsion	3208.30445364	Eh
Dispersion correction	-0.022686052	Eh

Report data

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