flupoxam_CONF2_octanol

Title:	flupoxam_CONF2_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/371862
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_CONF2_octanol
Cl	1.369221	-4.227582	1.137205
F	2.317206	1.261805	-1.078027
F	3.497514	1.914072	0.627352
F	5.463906	0.020239	-0.201151
F	5.037394	1.708137	-1.466691
F	4.306415	-0.238231	-2.003199
O	2.798549	-1.544226	0.056586
O	-6.700736	-0.496089	-1.303234
N	-2.841787	-0.265008	0.001280
N	-4.049218	-0.654169	-0.401427
N	-3.920958	1.575520	-0.362916
N	-6.553634	1.765241	-1.230544
C	-1.831923	-1.221465	0.264684
C	0.413280	-2.020440	-0.111354
C	-0.600277	-1.104273	-0.359407
C	1.734062	-1.876055	-0.816373
C	-2.770351	1.085021	0.032679
C	-2.087502	-2.266144	1.136299
C	0.148039	-3.055682	0.783698
C	2.748324	-0.298950	0.686432
C	-1.611888	1.870969	0.458945
C	-1.089616	-3.191194	1.392225
C	3.248380	0.854142	-0.178286
C	-4.664693	0.480996	-0.611461
C	-1.257961	2.998739	-0.278471
C	-0.887015	1.537541	1.602552
C	4.537940	0.575697	-0.978156
C	-0.179290	3.775224	0.114548
C	0.186212	2.322655	1.994374
C	0.545841	3.437970	1.249135
C	-6.074398	0.527963	-1.082957
H	-0.419905	-0.299834	-1.061461
H	2.022785	-2.821959	-1.276566
H	1.623481	-1.154037	-1.629547
H	-3.051551	-2.362380	1.617853
H	1.746590	-0.031780	1.047505
H	3.393924	-0.362616	1.564370
H	-1.279861	-4.011230	2.071047
H	-1.820318	3.262094	-1.164959
H	-1.168218	0.680948	2.202409
H	0.094986	4.645051	-0.467751
H	0.738354	2.064915	2.888725
H	1.383599	4.049023	1.558445
H	-5.988954	2.574265	-1.028861
H	-7.500599	1.910401	-1.542540

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	1.729047
F2	C23	1.357501
F3	C23	1.354464
F4	C27	1.330294
F5	C27	1.330617
F6	C27	1.329209
O7	C20	1.396403
O7	C16	1.416086
O8	C31	1.220452
N9	C13	1.415633
N9	N10	1.330980
N9	C17	1.352282
N10	C24	1.308252
N11	C17	1.311862
N11	C24	1.346439
N12	C31	1.335030
N12	H44	1.007005
N12	H45	1.007549
C13	C18	1.384337
C13	C15	1.385704
C14	C16	1.504116
C14	C19	1.393986
C14	C15	1.388593
C15	H32	1.082837
C16	H33	1.090813
C16	H34	1.093065
C17	C21	1.463371
C18	H35	1.081918
C18	C22	1.384555
C19	C22	1.385806
C20	H36	1.097827
C20	H37	1.091617
C20	C23	1.525587
C21	C25	1.393166
C21	C26	1.394436
C22	H38	1.081412
C23	C27	1.542818
C24	C31	1.487206
C25	C28	1.385974
C25	H39	1.082341
C26	H40	1.082892
C26	C29	1.386270
C28	H41	1.082081
C28	C30	1.388108
C29	H42	1.082199
C29	C30	1.388755
C30	H43	1.082080

Solvation input


CPCM Dielectric	-0.04424871Eh
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	-2061.57518863	Eh
Nuclear Repulsion	3393.70099741	Eh
Electronic Energy	-5455.27618603	Eh
One Electron Energy	-9584.18218594	Eh
Two Electron Energy	4128.90599991	Eh
Potential Energy	-4116.44510643	Eh
Kinetic Energy	2054.86991781	Eh
Virial Ratio	2.00326311
Dispersion correction	-0.026758124	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-30.85367	32.00779	1.15412
y	8.95034	-7.20099	1.74936
z	7.01855	-5.81445	1.20410
μ [Debye]			6.14363

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2061.57518863	Eh
Final Single Point Energy	-2061.60194675
CPCM Dielectric	-0.04424871	Eh
Nuclear Repulsion	3393.70099741	Eh
Dispersion correction	-0.026758124	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License