flupoxam_CONF480_octanol

Title:	flupoxam_CONF480_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/371778
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_CONF480_octanol
Cl	1.188718	-4.937061	0.835186
F	2.065425	1.697668	-0.429889
F	4.201928	1.330345	-0.241450
F	2.210816	1.236275	-3.113231
F	4.325043	0.840206	-2.957900
F	3.551158	2.776704	-2.418801
O	2.638233	-0.765917	0.533175
O	-5.486069	2.425900	-1.340141
N	-2.345358	-0.268947	0.188170
N	-3.340234	-0.318232	-0.693357
N	-3.278519	1.689533	0.277649
N	-5.528862	0.346700	-2.237317
C	-1.486004	-1.383424	0.339551
C	0.734586	-2.278545	0.610872
C	-0.118050	-1.193348	0.459361
C	2.220890	-2.081018	0.792393
C	-2.320652	0.949617	0.781515
C	-2.032754	-2.656690	0.345792
C	0.170252	-3.550900	0.625129
C	2.831312	-0.498216	-0.828761
C	-1.384610	1.373270	1.825138
C	-1.193627	-3.747458	0.484398
C	3.097940	0.987932	-0.943208
C	-3.872612	0.873913	-0.610645
C	-0.751559	2.606931	1.697252
C	-1.132617	0.577959	2.941526
C	3.301849	1.472345	-2.388539
C	0.141476	3.032172	2.668169
C	-0.242700	1.010737	3.911198
C	0.399866	2.234119	3.773917
C	-5.040675	1.293928	-1.431402
H	0.291225	-0.193715	0.429403
H	2.485167	-2.290867	1.832224
H	2.778013	-2.795306	0.174723
H	-3.099652	-2.803749	0.247962
H	3.685490	-1.058511	-1.228283
H	1.956256	-0.756987	-1.436696
H	-1.607005	-4.746787	0.492420
H	-0.949909	3.228403	0.833633
H	-1.637194	-0.372059	3.063021
H	0.637558	3.987504	2.558733
H	-0.053967	0.391344	4.778046
H	1.098524	2.566320	4.530803
H	-5.118947	-0.571385	-2.287890
H	-6.311117	0.550400	-2.838804

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	1.732870
F2	C23	1.353997
F3	C23	1.352221
F4	C27	1.330887
F5	C27	1.330676
F6	C27	1.328316
O7	C16	1.403873
O7	C20	1.401361
O8	C31	1.219863
N9	C13	1.415438
N9	N10	1.330149
N9	C17	1.355569
N10	C24	1.308234
N11	C24	1.344340
N11	C17	1.311055
N12	H45	1.007573
N12	H44	1.006711
N12	C31	1.336064
C13	C15	1.386283
C13	C18	1.385706
C14	C19	1.391964
C14	C16	1.510320
C14	C15	1.388379
C15	H32	1.080588
C16	H33	1.093219
C16	H34	1.096408
C17	C21	1.464515
C18	C22	1.383156
C18	H35	1.081420
C19	C22	1.385138
C20	H36	1.096890
C20	H37	1.096481
C20	C23	1.514208
C21	C25	1.392490
C21	C26	1.393679
C22	H38	1.081482
C23	C27	1.537926
C24	C31	1.488095
C25	H39	1.082316
C25	C28	1.386009
C26	C29	1.385465
C26	H40	1.082540
C28	H41	1.082004
C28	C30	1.387924
C29	H42	1.081986
C29	C30	1.388669
C30	H43	1.082292

Solvation input


CPCM Dielectric	-0.04726132Eh
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	-2061.57579251	Eh
Nuclear Repulsion	3361.95370773	Eh
Electronic Energy	-5423.52950024	Eh
One Electron Energy	-9521.09796991	Eh
Two Electron Energy	4097.56846967	Eh
Potential Energy	-4116.45094153	Eh
Kinetic Energy	2054.87514902	Eh
Virial Ratio	2.00326085
Dispersion correction	-0.023988685	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-22.63899	24.06651	1.42753
y	-5.28460	1.61554	-3.66905
z	17.79898	-17.73245	0.06653
μ [Debye]			10.00842

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2061.57579251	Eh
Final Single Point Energy	-2061.59978119
CPCM Dielectric	-0.04726132	Eh
Nuclear Repulsion	3361.95370773	Eh
Dispersion correction	-0.023988685	Eh

Report data

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