flupoxam_CONF3_octanol

Title:	flupoxam_CONF3_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/371823
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_CONF3_octanol
Cl	1.102563	-4.974500	0.595597
F	4.002850	1.507158	0.610629
F	4.789478	0.254064	-0.998053
F	3.846645	2.794047	-1.649983
F	1.859292	2.140060	-1.144629
F	2.965934	1.136352	-2.701075
O	2.333039	-1.091592	-1.109972
O	-6.281203	0.083106	-1.320371
N	-2.501152	-0.339866	0.139857
N	-3.713948	-0.511704	-0.381625
N	-3.394044	1.632010	0.153023
N	-5.956580	2.252380	-0.743966
C	-1.621393	-1.445256	0.246576
C	0.522799	-2.447964	-0.196421
C	-0.354864	-1.376205	-0.310042
C	1.900010	-2.393238	-0.812514
C	-2.313311	0.958341	0.472730
C	-2.058606	-2.586106	0.898598
C	0.067566	-3.590617	0.456817
C	2.744456	-0.354241	0.008364
C	-1.126265	1.533816	1.106090
C	-1.206253	-3.670223	0.996352
C	3.654826	0.760012	-0.463186
C	-4.214734	0.696361	-0.358404
C	-0.728034	2.814340	0.725362
C	-0.422283	0.864249	2.106792
C	3.067987	1.722864	-1.513702
C	0.371353	3.409332	1.322315
C	0.675375	1.466680	2.702143
C	1.080169	2.734561	2.306352
C	-5.587965	0.974378	-0.856405
H	-0.051456	-0.485210	-0.845092
H	2.624633	-2.893370	-0.159632
H	1.894972	-2.940688	-1.758672
H	-3.049940	-2.632191	1.328959
H	1.905771	0.073936	0.568333
H	3.322697	-0.968953	0.711761
H	-1.533390	-4.570357	1.498585
H	-1.274428	3.340716	-0.046612
H	-0.736122	-0.115029	2.444157
H	0.678132	4.399672	1.012154
H	1.214067	0.942792	3.480904
H	1.939826	3.199232	2.771543
H	-5.340223	2.944723	-0.349928
H	-6.869539	2.547963	-1.052075

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	1.733670
F2	C23	1.353671
F3	C23	1.352591
F4	C27	1.331283
F5	C27	1.330869
F6	C27	1.328257
O7	C16	1.403666
O7	C20	1.401294
O8	C31	1.220741
N9	C13	1.416775
N9	N10	1.331295
N9	C17	1.353303
N10	C24	1.307955
N11	C24	1.345559
N11	C17	1.313022
N12	C31	1.334844
N12	H45	1.007866
N12	H44	1.007224
C13	C18	1.384856
C13	C15	1.385167
C14	C19	1.392700
C14	C16	1.509727
C14	C15	1.389917
C15	H32	1.082685
C16	H34	1.093134
C16	H33	1.096114
C17	C21	1.463350
C18	H35	1.081701
C18	C22	1.382523
C19	C22	1.385659
C20	H37	1.098636
C20	H36	1.095579
C20	C23	1.514164
C21	C25	1.394017
C21	C26	1.394746
C22	H38	1.081433
C23	C27	1.541119
C24	C31	1.486964
C25	H39	1.082387
C25	C28	1.385287
C26	H40	1.082264
C26	C29	1.386441
C28	H41	1.082168
C28	C30	1.387827
C29	H42	1.082181
C29	C30	1.388536
C30	H43	1.082281

Solvation input


CPCM Dielectric	-0.04396718Eh
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	-2061.57634787	Eh
Nuclear Repulsion	3414.50502334	Eh
Electronic Energy	-5476.08137121	Eh
One Electron Energy	-9625.75400012	Eh
Two Electron Energy	4149.67262890	Eh
Potential Energy	-4116.44598904	Eh
Kinetic Energy	2054.86964117	Eh
Virial Ratio	2.00326381
Dispersion correction	-0.026561849	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-23.03118	24.70375	1.67257
y	2.05076	-1.36673	0.68402
z	14.01854	-11.86263	2.15591
μ [Debye]			7.15023

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2061.57634787	Eh
Final Single Point Energy	-2061.60290972
CPCM Dielectric	-0.04396718	Eh
Nuclear Repulsion	3414.50502334	Eh
Dispersion correction	-0.026561849	Eh

Report data

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