fluopyram_CONF124_water

Title:	fluopyram_CONF124_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/422495
Program:	Orca 4.2.1 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C16H11ClF6N2O
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

37
fluopyram_CONF124_water
Cl	-0.701145	-0.160435	2.308820
F	5.772883	-0.184330	-1.189875
F	5.018781	-1.033807	0.626010
F	4.131338	-1.560464	-1.267384
F	-6.005295	0.893534	-0.828502
F	-5.298752	1.994732	0.881000
F	-4.449556	2.360107	-1.057492
O	2.181979	-1.706169	0.886635
N	0.755036	-1.336537	-0.823604
N	-2.928155	-1.760808	-0.543278
C	-0.934711	-2.665513	0.450193
C	0.055916	-2.598733	-0.714243
C	-1.963735	-1.583978	0.355486
C	2.317663	0.383694	-0.238174
C	1.753102	-0.986879	-0.004235
C	3.685080	0.600391	-0.440421
C	-1.928983	-0.417153	1.121109
C	-3.877169	0.348832	0.001480
C	-2.887298	0.562580	0.945953
C	1.461936	1.476908	-0.180388
C	4.169368	1.895728	-0.560485
C	-3.854530	-0.834150	-0.720056
C	4.647574	-0.545749	-0.562533
C	1.951620	2.770088	-0.292628
C	3.306918	2.979172	-0.476242
C	-4.912337	1.396258	-0.250330
H	-1.437180	-3.632154	0.397401
H	-0.400716	-2.632431	1.397098
H	0.775998	-3.410908	-0.613455
H	-0.468901	-2.754093	-1.654343
H	0.462808	-0.693017	-1.541452
H	-2.853941	1.466524	1.539737
H	0.401010	1.326383	-0.031269
H	5.221245	2.079056	-0.727633
H	-4.606117	-1.053594	-1.467534
H	1.271213	3.608408	-0.234378
H	3.700065	3.982270	-0.565454

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	C17	1.727469
F2	C23	1.338096
F3	C23	1.337397
F4	C23	1.339015
F5	C26	1.334755
F6	C26	1.336935
F7	C26	1.339657
O8	C15	1.222687
N9	H31	1.007383
N9	C15	1.337820
N9	C12	1.447020
N10	C13	1.330095
N10	C22	1.322163
C11	H28	1.087600
C11	C13	1.495854
C11	H27	1.090714
C11	C12	1.530266
C12	H30	1.087822
C12	H29	1.090094
C13	C17	1.396018
C14	C16	1.399175
C14	C20	1.389505
C14	C15	1.500642
C16	C21	1.388110
C16	C23	1.501647
C17	C19	1.381638
C18	C26	1.494015
C18	C19	1.384761
C18	C22	1.385847
C19	H32	1.082038
C20	H33	1.081877
C20	C24	1.387337
C21	H34	1.080737
C21	C25	1.387360
C22	H35	1.082480
C24	H36	1.081262
C24	C25	1.383569
C25	H37	1.081078

Solvation input


CPCM Dielectric	-0.03679761Eh
Parameters:
Epsilon	78.3550
Refrac	1.0000
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	-1860.56415747	Eh
Nuclear Repulsion	2588.15616350	Eh
Electronic Energy	-4448.72032097	Eh
One Electron Energy	-7709.61126492	Eh
Two Electron Energy	3260.89094394	Eh
Potential Energy	-3715.38488801	Eh
Kinetic Energy	1854.82073054	Eh
Virial Ratio	2.00309649
Dispersion correction	-0.020230589	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	3.65284	-5.11618	-1.46334
y	-3.74228	5.45758	1.71530
z	-3.75617	2.46879	-1.28738
μ [Debye]			6.59935

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1860.56415747	Eh
Final Single Point Energy	-1860.58438806
CPCM Dielectric	-0.03679761	Eh
Nuclear Repulsion	2588.1561635	Eh
Dispersion correction	-0.020230589	Eh

Report data

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