fluopyram_CONF27_gas

Title:	fluopyram_CONF27_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/422558
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_CONF27_gas
Cl	-1.748360	-2.971106	1.739036
F	2.234964	1.358080	2.183589
F	1.246886	-0.128314	0.987513
F	3.218239	-0.504102	1.772832
F	-5.187335	1.343561	-0.063975
F	-4.263096	1.623490	1.858486
F	-3.567331	2.739879	0.150670
O	2.907688	-1.991799	-0.885066
N	1.245692	-1.047508	-2.102535
N	-1.474573	-0.475776	-1.297732
C	-0.317116	-2.582926	-0.936766
C	0.448478	-2.246622	-2.210767
C	-1.282591	-1.520395	-0.502810
C	2.967157	0.362461	-1.225588
C	2.374793	-1.014573	-1.361607
C	3.036617	1.033007	-0.003582
C	-1.980006	-1.615081	0.705189
C	-3.041121	0.457220	0.229031
C	-2.864771	-0.623667	1.078438
C	3.509005	0.956042	-2.357856
C	3.656283	2.273163	0.067281
C	-2.319774	0.480557	-0.953791
C	2.439739	0.432826	1.239329
C	4.136106	2.189845	-2.281032
C	4.211325	2.847487	-1.065800
C	-4.016228	1.546925	0.549089
H	-0.865518	-3.518968	-1.086341
H	0.390094	-2.789811	-0.130359
H	1.102829	-3.082957	-2.454116
H	-0.235779	-2.115180	-3.047821
H	0.759150	-0.180811	-2.262462
H	-3.396316	-0.700401	2.017067
H	3.452855	0.437565	-3.306241
H	3.707758	2.805115	1.006662
H	-2.418908	1.301949	-1.653829
H	4.563621	2.634262	-3.169808
H	4.695729	3.811777	-0.994909

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	1.720844
F2	C23	1.337780
F3	C23	1.342083
F4	C23	1.329858
F5	C26	1.337421
F6	C26	1.334663
F7	C26	1.335435
O8	C15	1.210801
N9	H31	1.006709
N9	C15	1.350899
N9	C12	1.444001
N10	C22	1.321829
N10	C13	1.326645
C11	C13	1.499811
C11	H27	1.095122
C11	C12	1.523914
C11	H28	1.092355
C12	H30	1.089102
C12	H29	1.089427
C13	C17	1.398075
C14	C20	1.388513
C14	C15	1.505197
C14	C16	1.395620
C16	C21	1.388162
C16	C23	1.503765
C17	C19	1.380227
C18	C19	1.385968
C18	C26	1.496906
C18	C22	1.385624
C19	H32	1.081412
C20	C24	1.386156
C20	H33	1.082315
C21	H34	1.080768
C21	C25	1.386287
C22	H35	1.083774
C24	H36	1.081757
C24	C25	1.383813
C25	H37	1.081447

Total SCF energy

	Value	Units
Total Energy	-1860.55225619	Eh
Nuclear Repulsion	2635.32043884	Eh
Electronic Energy	-4495.87269503	Eh
One Electron Energy	-7803.98672251	Eh
Two Electron Energy	3308.11402749	Eh
Potential Energy	-3715.39508056	Eh
Kinetic Energy	1854.84282438	Eh
Virial Ratio	2.00307812
Dispersion correction	-0.019641498	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	19.22926	-19.51929	-0.29003
y	-3.30379	4.05451	0.75072
z	-22.96005	21.82366	-1.13639
μ [Debye]			3.53949

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1860.55225619	Eh
Final Single Point Energy	-1860.57189768
Nuclear Repulsion	2635.32043884	Eh
Dispersion correction	-0.019641498	Eh

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