flupoxam_CONF363_octanol

Title:	flupoxam_CONF363_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/371808
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_CONF363_octanol
Cl	1.468829	-4.198343	-1.970152
F	2.802097	-0.200613	3.742094
F	4.930224	-0.115414	3.271259
F	4.134861	1.332872	0.905810
F	3.937263	2.233841	2.852589
F	2.195003	1.502116	1.832463
O	2.328343	-1.230306	1.168289
O	-3.637936	1.357875	3.264086
N	-2.148349	0.148284	-0.334643
N	-2.452428	0.308953	0.951465
N	-3.596222	1.757974	-0.305881
N	-4.849514	2.766650	1.964876
C	-1.279536	-0.897000	-0.734477
C	0.815327	-2.049006	-0.464144
C	-0.053153	-1.027886	-0.102241
C	2.148674	-2.229241	0.201174
C	-2.831805	1.037203	-1.092006
C	-1.673602	-1.773758	-1.730558
C	0.413876	-2.914712	-1.478985
C	3.571308	-1.303600	1.800613
C	-2.714506	1.206905	-2.540864
C	-0.809924	-2.785063	-2.111987
C	3.691932	-0.113576	2.727468
C	-3.327292	1.281171	0.924162
C	-3.867242	1.458975	-3.282449
C	-1.475826	1.171928	-3.180597
C	3.480868	1.264956	2.063609
C	-3.784024	1.653253	-4.652177
C	-1.398775	1.373107	-4.549724
C	-2.550820	1.607748	-5.288525
C	-3.950690	1.800860	2.170409
H	0.221442	-0.324565	0.671160
H	2.201724	-3.225880	0.660132
H	2.948112	-2.184067	-0.550931
H	-2.640726	-1.684935	-2.206315
H	3.676987	-2.215723	2.403560
H	4.401440	-1.289027	1.084398
H	-1.098714	-3.475983	-2.891957
H	-4.830032	1.492128	-2.788680
H	-0.566775	1.012011	-2.614793
H	-4.684733	1.839067	-5.222669
H	-0.433716	1.354177	-5.039132
H	-2.486652	1.760740	-6.358179
H	-5.065919	3.096103	1.038040
H	-5.328545	3.188592	2.744635

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	1.732593
F2	C23	1.352349
F3	C23	1.352435
F4	C27	1.331472
F5	C27	1.330235
F6	C27	1.327826
O7	C16	1.401950
O7	C20	1.396484
O8	C31	1.220729
N9	C17	1.353103
N9	N10	1.331297
N9	C13	1.416800
N10	C24	1.308182
N11	C17	1.312188
N11	C24	1.346354
N12	C31	1.335245
N12	H45	1.007735
N12	H44	1.007172
C13	C18	1.384258
C13	C15	1.385954
C14	C15	1.388495
C14	C16	1.500982
C14	C19	1.393023
C15	H32	1.080839
C16	H33	1.098520
C16	H34	1.098546
C17	C21	1.463471
C18	H35	1.081463
C18	C22	1.383534
C19	C22	1.383903
C20	H37	1.096492
C20	H36	1.098491
C20	C23	1.513198
C21	C25	1.393660
C21	C26	1.394564
C22	H38	1.081260
C23	C27	1.544541
C24	C31	1.487223
C25	C28	1.385938
C25	H39	1.082530
C26	C29	1.385972
C26	H40	1.082627
C28	C30	1.388453
C28	H41	1.082250
C29	C30	1.388557
C29	H42	1.082228
C30	H43	1.082443

Solvation input


CPCM Dielectric	-0.04537247Eh
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	-2061.57787070	Eh
Nuclear Repulsion	3268.85978135	Eh
Electronic Energy	-5330.43765206	Eh
One Electron Energy	-9336.06184465	Eh
Two Electron Energy	4005.62419260	Eh
Potential Energy	-4116.44989340	Eh
Kinetic Energy	2054.87202270	Eh
Virial Ratio	2.00326339
Dispersion correction	-0.022177190	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-31.41112	31.56971	0.15860
y	0.67934	-1.31161	-0.63227
z	-26.80188	23.04775	-3.75413
μ [Debye]			9.68502

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2061.5778707	Eh
Final Single Point Energy	-2061.60004789
CPCM Dielectric	-0.04537247	Eh
Nuclear Repulsion	3268.85978135	Eh
Dispersion correction	-0.022177190	Eh

Report data

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