flupoxam_CONF478_water

Title:	flupoxam_CONF478_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/371663
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_CONF478_water
Cl	1.120741	-4.977691	-0.731268
F	4.125912	1.340505	0.236263
F	1.989619	1.691482	0.443041
F	4.287245	0.966039	2.976836
F	2.174437	1.361313	3.136600
F	3.498000	2.870184	2.353646
O	2.606267	-0.817060	-0.425843
O	-5.550950	2.495130	1.076003
N	-2.376217	-0.263490	-0.241893
N	-3.439578	-0.300745	0.554922
N	-3.256069	1.716956	-0.385721
N	-5.761492	0.390303	1.880028
C	-1.529008	-1.393208	-0.349369
C	0.690498	-2.317244	-0.506167
C	-0.153408	-1.222773	-0.385692
C	2.186570	-2.146988	-0.614712
C	-2.276689	0.959161	-0.816474
C	-2.092887	-2.657372	-0.404777
C	0.109372	-3.581154	-0.565549
C	2.788079	-0.478310	0.925232
C	-1.251871	1.364384	-1.779608
C	-1.262454	-3.759444	-0.505587
C	3.037947	1.013724	0.970430
C	-3.936185	0.903375	0.440719
C	-0.961773	0.582582	-2.896449
C	-0.564491	2.556829	-1.570492
C	3.255702	1.565552	2.389773
C	0.017037	0.989695	-3.788525
C	0.416937	2.956981	-2.464232
C	0.711217	2.173228	-3.571435
C	-5.157924	1.338543	1.163644
H	0.265999	-0.229797	-0.316800
H	2.697891	-2.819176	0.083976
H	2.505171	-2.435142	-1.619634
H	-3.165362	-2.790551	-0.375258
H	1.911710	-0.715794	1.538796
H	3.644644	-1.009913	1.355219
H	-1.688757	-4.752234	-0.550348
H	-1.503739	-0.337432	-3.075276
H	-0.787177	3.163791	-0.702711
H	0.237044	0.381239	-4.655434
H	0.954445	3.880040	-2.292420
H	1.479483	2.484790	-4.266813
H	-5.400605	-0.548093	1.929907
H	-6.588808	0.612132	2.410949

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	1.732237
F2	C23	1.352573
F3	C23	1.355170
F4	C27	1.329714
F5	C27	1.329887
F6	C27	1.327433
O7	C20	1.404710
O7	C16	1.407311
O8	C31	1.224681
N9	N10	1.329300
N9	C13	1.416184
N9	C17	1.354594
N10	C24	1.307504
N11	C24	1.344424
N11	C17	1.311101
N12	H44	1.006635
N12	C31	1.332914
N12	H45	1.007739
C13	C18	1.385330
C13	C15	1.386594
C14	C19	1.392373
C14	C16	1.509636
C14	C15	1.387285
C15	H32	1.080116
C16	H34	1.092890
C16	H33	1.096107
C17	C21	1.463586
C18	H35	1.081115
C18	C22	1.383598
C19	C22	1.384662
C20	H37	1.095990
C20	H36	1.095848
C20	C23	1.513487
C21	C25	1.393810
C21	C26	1.392173
C22	H38	1.081374
C23	C27	1.538332
C24	C31	1.484802
C25	C28	1.385500
C25	H39	1.082650
C26	H40	1.082144
C26	C29	1.386396
C28	C30	1.389160
C28	H41	1.081736
C29	H42	1.081884
C29	C30	1.388081
C30	H43	1.082060

Solvation input


CPCM Dielectric	-0.05750933Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
F	1.7300
O	1.5200
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-2061.56915377	Eh
Nuclear Repulsion	3373.79408973	Eh
Electronic Energy	-5435.36324351	Eh
One Electron Energy	-9544.84569152	Eh
Two Electron Energy	4109.48244802	Eh
Potential Energy	-4116.45359115	Eh
Kinetic Energy	2054.88443738	Eh
Virial Ratio	2.00325309
Dispersion correction	-0.024438777	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-21.82936	23.28377	1.45442
y	-5.85641	1.88659	-3.96982
z	-17.37076	17.48945	0.11870
μ [Debye]			10.75060

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2061.56915377	Eh
Final Single Point Energy	-2061.59359255
CPCM Dielectric	-0.05750933	Eh
Nuclear Repulsion	3373.79408973	Eh
Dispersion correction	-0.024438777	Eh

Report data

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