flupoxam_CONF236_octanol

Title:	flupoxam_CONF236_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/371844
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_CONF236_octanol
Cl	0.981765	-4.543754	1.030096
F	2.960945	1.778488	-0.193994
F	3.898045	0.183561	0.950590
F	5.081643	1.788387	-1.923907
F	6.028400	0.213688	-0.797363
F	5.617553	2.109007	0.139373
O	1.863728	-0.634686	-0.819093
O	-6.866368	-0.475002	-1.385385
N	-3.004390	-0.352328	-0.078792
N	-4.211099	-0.700699	-0.519612
N	-4.082926	1.515093	-0.289167
N	-6.717410	1.774629	-1.148680
C	-2.035232	-1.355362	0.165819
C	0.248171	-2.116562	0.085221
C	-0.710126	-1.149416	-0.188594
C	1.699158	-1.908512	-0.246363
C	-2.935117	0.993004	0.071572
C	-2.442208	-2.541461	0.754561
C	-0.175103	-3.302565	0.680996
C	3.160848	-0.325138	-1.242763
C	-1.782253	1.755934	0.554671
C	-1.502818	-3.525435	1.003087
C	3.768469	0.697580	-0.296380
C	-4.826157	0.446808	-0.634168
C	-1.411058	2.905577	-0.139146
C	-1.071891	1.374678	1.692058
C	5.153061	1.213196	-0.725027
C	-0.324654	3.653814	0.286443
C	0.012474	2.127860	2.113399
C	0.392047	3.263326	1.409155
C	-6.237071	0.530080	-1.095129
H	-0.419005	-0.234160	-0.682691
H	2.298550	-2.020804	0.664723
H	2.030431	-2.689637	-0.942915
H	-3.478051	-2.701167	1.020573
H	3.808729	-1.205977	-1.294873
H	3.108720	0.100136	-2.248173
H	-1.807554	-4.457535	1.458855
H	-1.964480	3.206150	-1.019508
H	-1.367691	0.499729	2.257003
H	-0.036061	4.540466	-0.262714
H	0.560304	1.828676	2.997311
H	1.241557	3.846367	1.740291
H	-6.156152	2.567690	-0.883723
H	-7.669396	1.936065	-1.436888

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	1.732271
F2	C23	1.353122
F3	C23	1.354969
F4	C27	1.331638
F5	C27	1.330589
F6	C27	1.328690
O7	C16	1.406320
O7	C20	1.399227
O8	C31	1.220841
N9	C13	1.416043
N9	N10	1.331102
N9	C17	1.355480
N10	C24	1.306978
N11	C17	1.311554
N11	C24	1.346347
N12	C31	1.335101
N12	H45	1.007672
N12	H44	1.007054
C13	C18	1.385308
C13	C15	1.387057
C14	C16	1.502863
C14	C19	1.393094
C14	C15	1.388769
C15	H32	1.080082
C16	H33	1.096338
C16	H34	1.097763
C17	C21	1.464426
C18	H35	1.081314
C18	C22	1.382904
C19	C22	1.384283
C20	H37	1.092897
C20	H36	1.094688
C20	C23	1.520130
C21	C25	1.393143
C21	C26	1.394138
C22	H38	1.081387
C23	C27	1.538406
C24	C31	1.486640
C25	C28	1.386095
C25	H39	1.082431
C26	H40	1.082680
C26	C29	1.385878
C28	C30	1.388029
C28	H41	1.082133
C29	H42	1.082095
C29	C30	1.388999
C30	H43	1.082245

Solvation input


CPCM Dielectric	-0.04327600Eh
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	-2061.57618187	Eh
Nuclear Repulsion	3301.14176797	Eh
Electronic Energy	-5362.71794984	Eh
One Electron Energy	-9399.95951950	Eh
Two Electron Energy	4037.24156966	Eh
Potential Energy	-4116.43506437	Eh
Kinetic Energy	2054.85888249	Eh
Virial Ratio	2.00326898
Dispersion correction	-0.023574908	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-32.71472	35.02232	2.30761
y	5.26724	-4.28187	0.98536
z	1.69667	-1.40586	0.29082
μ [Debye]			6.42053

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2061.57618187	Eh
Final Single Point Energy	-2061.59975678
CPCM Dielectric	-0.043276	Eh
Nuclear Repulsion	3301.14176797	Eh
Dispersion correction	-0.023574908	Eh

Report data

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