flupoxam_CONF508_octanol

Title:	flupoxam_CONF508_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/371770
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_CONF508_octanol
Cl	1.430302	-4.390924	-0.471644
F	4.845580	-0.518435	0.606168
F	3.557723	-0.001770	-1.067886
F	4.506638	1.894654	1.709130
F	3.046723	2.451371	0.223743
F	5.079844	2.057150	-0.362704
O	2.534009	-1.639065	1.058589
O	-6.833205	-0.424824	0.780565
N	-2.851500	-0.367132	-0.097702
N	-4.103693	-0.702071	0.203708
N	-3.922414	1.511107	-0.037821
N	-6.630303	1.816324	0.497698
C	-1.840698	-1.357513	-0.161129
C	0.230950	-2.253162	0.681777
C	-0.794363	-1.318722	0.744763
C	1.375265	-2.186025	1.654325
C	-2.745001	0.971630	-0.253162
C	-1.909022	-2.343648	-1.129520
C	0.167177	-3.219873	-0.320461
C	2.535229	-0.241636	1.045917
C	-1.543187	1.712275	-0.636365
C	-0.896396	-3.283602	-1.206824
C	3.753787	0.197022	0.257673
C	-4.712424	0.455975	0.232389
C	-1.363229	2.993646	-0.116395
C	-0.623866	1.209909	-1.557601
C	4.106605	1.680780	0.457440
C	-0.281275	3.761969	-0.513448
C	0.456106	1.984505	-1.951714
C	0.626193	3.262461	-1.437273
C	-6.164676	0.565380	0.530430
H	-0.775060	-0.558153	1.516237
H	1.075085	-1.606315	2.534333
H	1.644870	-3.182510	2.005209
H	-2.735633	-2.374587	-1.827056
H	1.646303	0.182248	0.562241
H	2.576388	0.163650	2.065165
H	-0.933732	-4.054915	-1.963874
H	-2.072692	3.388019	0.599495
H	-0.756839	0.230383	-1.997408
H	-0.149554	4.754532	-0.103011
H	1.156368	1.592907	-2.677749
H	1.462056	3.869544	-1.759093
H	-6.029581	2.593803	0.275884
H	-7.603557	2.000524	0.682217

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	1.729075
F2	C23	1.351051
F3	C23	1.354646
F4	C27	1.331351
F5	C27	1.331080
F6	C27	1.327209
O7	C20	1.397487
O7	C16	1.413066
O8	C31	1.220657
N9	C13	1.416544
N9	N10	1.330797
N9	C17	1.351959
N10	C24	1.308605
N11	C24	1.345523
N11	C17	1.312901
N12	H44	1.007245
N12	C31	1.335193
N12	H45	1.007571
C13	C15	1.384544
C13	C18	1.383803
C14	C19	1.393943
C14	C16	1.503268
C14	C15	1.388673
C15	H32	1.083517
C16	H34	1.090316
C16	H33	1.095712
C17	C21	1.462791
C18	H35	1.082035
C18	C22	1.383799
C19	C22	1.385961
C20	H36	1.097183
C20	H37	1.097642
C20	C23	1.516124
C21	C25	1.394513
C21	C26	1.395062
C22	H38	1.081408
C23	C27	1.538156
C24	C31	1.486551
C25	C28	1.385134
C25	H39	1.082297
C26	H40	1.081935
C26	C29	1.386241
C28	H41	1.082123
C28	C30	1.387969
C29	H42	1.082055
C29	C30	1.388074
C30	H43	1.082028

Solvation input


CPCM Dielectric	-0.04763229Eh
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	-2061.57464775	Eh
Nuclear Repulsion	3368.29030384	Eh
Electronic Energy	-5429.86495158	Eh
One Electron Energy	-9533.35063501	Eh
Two Electron Energy	4103.48568343	Eh
Potential Energy	-4116.47998050	Eh
Kinetic Energy	2054.90533275	Eh
Virial Ratio	2.00324556
Dispersion correction	-0.025363598	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-32.49928	33.36287	0.86359
y	7.10245	-5.03011	2.07235
z	-0.40512	0.45695	0.05183
μ [Debye]			5.70807

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2061.57464775	Eh
Final Single Point Energy	-2061.60001135
CPCM Dielectric	-0.04763229	Eh
Nuclear Repulsion	3368.29030384	Eh
Dispersion correction	-0.025363598	Eh

Report data

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