flupoxam_CONF84_octanol

Title:	flupoxam_CONF84_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/371747
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_CONF84_octanol
Cl	1.213732	-4.101859	1.639639
F	3.438342	1.324079	-2.167927
F	3.487458	2.295357	-0.212476
F	4.708446	0.062619	0.833810
F	5.753571	1.027716	-0.785111
F	4.739997	-0.840388	-1.124319
O	1.894963	-0.741139	-1.167938
O	-6.765773	-0.584102	-1.354987
N	-2.925578	-0.261849	-0.020599
N	-4.132673	-0.675694	-0.397225
N	-3.963332	1.540336	-0.622543
N	-6.567292	1.662893	-1.585677
C	-1.937981	-1.196845	0.370462
C	0.326686	-1.996428	0.195125
C	-0.678872	-1.126940	-0.202629
C	1.713882	-1.898029	-0.390503
C	-2.830006	1.082389	-0.146962
C	-2.244910	-2.164201	1.312172
C	0.004161	-2.968242	1.138642
C	2.075833	0.450046	-0.449358
C	-1.669790	1.900658	0.213905
C	-1.264432	-3.065662	1.687491
C	3.395935	1.095335	-0.835270
C	-4.722930	0.435792	-0.753738
C	-1.265523	2.914810	-0.651865
C	-0.995232	1.712327	1.419051
C	4.673234	0.316740	-0.473616
C	-0.190846	3.725132	-0.319118
C	0.072883	2.531250	1.749876
C	0.481364	3.533637	0.880200
C	-6.120598	0.447721	-1.259702
H	-0.483228	-0.393195	-0.972426
H	2.456848	-1.953053	0.413634
H	1.900259	-2.748181	-1.051509
H	-3.231423	-2.216523	1.752842
H	1.287757	1.167495	-0.702162
H	2.046146	0.304959	0.634562
H	-1.487233	-3.831658	2.417642
H	-1.788125	3.064676	-1.587970
H	-1.313077	0.943878	2.112253
H	0.122682	4.505258	-1.000421
H	0.587313	2.385733	2.690779
H	1.316364	4.170434	1.141387
H	-5.988491	2.480423	-1.481299
H	-7.504182	1.779668	-1.937868

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	1.731805
F2	C23	1.352811
F3	C23	1.355102
F4	C27	1.332359
F5	C27	1.330280
F6	C27	1.329217
O7	C20	1.402852
O7	C16	1.405557
O8	C31	1.220651
N9	C13	1.415095
N9	N10	1.330486
N9	C17	1.353543
N10	C24	1.308016
N11	C17	1.311610
N11	C24	1.346929
N12	C31	1.335080
N12	H44	1.007105
N12	H45	1.007689
C13	C18	1.384486
C13	C15	1.385163
C14	C19	1.392361
C14	C16	1.508958
C14	C15	1.387575
C15	H32	1.081317
C16	H34	1.092897
C16	H33	1.096204
C17	C21	1.464886
C18	H35	1.081728
C18	C22	1.383775
C19	C22	1.385660
C20	C23	1.519209
C20	H36	1.095311
C20	H37	1.093990
C21	C26	1.393870
C21	C25	1.393375
C22	H38	1.081439
C23	C27	1.538992
C24	C31	1.486478
C25	C28	1.386461
C25	H39	1.082527
C26	H40	1.082621
C26	C29	1.385983
C28	H41	1.082160
C28	C30	1.388128
C29	H42	1.082179
C29	C30	1.388515
C30	H43	1.082106

Solvation input


CPCM Dielectric	-0.04416280Eh
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	-2061.57644332	Eh
Nuclear Repulsion	3369.93010385	Eh
Electronic Energy	-5431.50654716	Eh
One Electron Energy	-9536.06861858	Eh
Two Electron Energy	4104.56207142	Eh
Potential Energy	-4116.44851279	Eh
Kinetic Energy	2054.87206947	Eh
Virial Ratio	2.00326267
Dispersion correction	-0.026549775	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-33.51749	34.77566	1.25817
y	10.70724	-8.96794	1.73930
z	3.86076	-2.46537	1.39538
μ [Debye]			6.50782

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2061.57644332	Eh
Final Single Point Energy	-2061.60299309
CPCM Dielectric	-0.0441628	Eh
Nuclear Repulsion	3369.93010385	Eh
Dispersion correction	-0.026549775	Eh

Report data

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