flupoxam_CONF163_water

Title:	flupoxam_CONF163_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/371722
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_CONF163_water
Cl	1.226370	-4.589635	-0.146434
F	2.362732	1.980141	1.405079
F	4.482989	1.718727	1.848846
F	3.909546	2.143859	-0.771328
F	2.704276	0.361474	-0.843844
F	4.803841	0.225950	-0.372972
O	1.828372	-0.621884	1.691086
O	-6.653916	-0.151091	1.037350
N	-2.736533	-0.236979	-0.039076
N	-3.979990	-0.514162	0.345726
N	-3.739801	1.683014	0.010884
N	-6.412279	2.079415	0.721333
C	-1.768913	-1.270727	-0.095406
C	0.419722	-2.088408	0.485417
C	-0.531620	-1.077217	0.498388
C	1.768780	-1.906063	1.120590
C	-2.597265	1.091838	-0.248063
C	-2.093086	-2.470436	-0.705405
C	0.077969	-3.292996	-0.123830
C	3.099858	-0.161859	2.055652
C	-1.390378	1.765256	-0.728686
C	-1.158436	-3.490989	-0.713776
C	3.400650	1.119942	1.296718
C	-4.545680	0.664773	0.363049
C	-0.965631	2.927931	-0.089965
C	-0.696692	1.292341	-1.841370
C	3.705719	0.958796	-0.202825
C	0.147702	3.608813	-0.557690
C	0.410061	1.982919	-2.309109
C	0.834240	3.140219	-1.669195
C	-5.971881	0.822683	0.739694
H	-0.314929	-0.140018	0.990257
H	1.928069	-2.674508	1.886490
H	2.550492	-2.047750	0.364721
H	-3.058452	-2.619183	-1.168520
H	3.115937	0.079531	3.122924
H	3.890531	-0.895729	1.877316
H	-1.396543	-4.435887	-1.182087
H	-1.498919	3.294531	0.777139
H	-1.030650	0.400065	-2.355358
H	0.476907	4.507814	-0.053970
H	0.937497	1.619998	-3.180933
H	1.695979	3.679048	-2.039894
H	-5.810036	2.844670	0.465135
H	-7.370074	2.284303	0.959119

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	1.732226
F2	C23	1.352390
F3	C23	1.354565
F4	C27	1.330081
F5	C27	1.330634
F6	C27	1.331122
O7	C16	1.406461
O7	C20	1.400431
O8	C31	1.225564
N9	C13	1.417073
N9	N10	1.330822
N9	C17	1.352341
N10	C24	1.307743
N11	C24	1.345465
N11	C17	1.312224
N12	H44	1.006950
N12	C31	1.331789
N12	H45	1.007915
C13	C15	1.385977
C13	C18	1.384373
C14	C19	1.392483
C14	C16	1.502216
C14	C15	1.388426
C15	H32	1.080385
C16	H33	1.096578
C16	H34	1.096580
C17	C21	1.463238
C18	H35	1.080987
C18	C22	1.383896
C19	C22	1.384173
C20	H36	1.094348
C20	H37	1.093404
C20	C23	1.519694
C21	C25	1.392906
C21	C26	1.393885
C22	H38	1.081130
C23	C27	1.538722
C24	C31	1.483525
C25	H39	1.081971
C25	C28	1.386318
C26	H40	1.082529
C26	C29	1.385850
C28	H41	1.081810
C28	C30	1.387933
C29	H42	1.081655
C29	C30	1.388798
C30	H43	1.081826

Solvation input


CPCM Dielectric	-0.05276058Eh
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	-2061.56822588	Eh
Nuclear Repulsion	3422.92475313	Eh
Electronic Energy	-5484.49297900	Eh
One Electron Energy	-9643.78118982	Eh
Two Electron Energy	4159.28821081	Eh
Potential Energy	-4116.45521791	Eh
Kinetic Energy	2054.88699203	Eh
Virial Ratio	2.00325139
Dispersion correction	-0.026085022	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-23.88752	26.74302	2.85550
y	5.13523	-4.34223	0.79300
z	-1.19730	0.77015	-0.42715
μ [Debye]			7.61063

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2061.56822588	Eh
Final Single Point Energy	-2061.5943109
CPCM Dielectric	-0.05276058	Eh
Nuclear Repulsion	3422.92475313	Eh
Dispersion correction	-0.026085022	Eh

Report data

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