fluopyram_CONF11_gas

Title:	fluopyram_CONF11_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/422567
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_CONF11_gas
Cl	-0.471773	-0.247981	2.664657
F	5.329147	-0.262070	-1.093477
F	4.221788	-1.412656	0.339210
F	3.560766	-1.310712	-1.710335
F	-5.525314	0.936947	-0.583012
F	-4.276163	2.432786	0.337680
F	-3.910191	1.817622	-1.692194
O	0.211650	-0.598552	-1.618343
N	1.199833	-1.675905	0.112797
N	-2.577835	-1.936980	-0.230851
C	-0.764377	-2.896606	1.011295
C	0.417024	-2.883711	0.032605
C	-1.686759	-1.750322	0.735809
C	1.867980	0.580399	-0.403609
C	1.024662	-0.626150	-0.721958
C	3.264022	0.616239	-0.386676
C	-1.606138	-0.521697	1.389858
C	-3.348717	0.300468	-0.000408
C	-2.443582	0.516538	1.021506
C	1.160241	1.748311	-0.141281
C	3.919473	1.801027	-0.068775
C	-3.376094	-0.955882	-0.594986
C	4.091322	-0.594296	-0.720144
C	1.816497	2.921666	0.184782
C	3.200718	2.945927	0.228221
C	-4.268244	1.378586	-0.483014
H	-1.318459	-3.825454	0.870101
H	-0.402185	-2.881830	2.039772
H	1.064903	-3.738443	0.234575
H	0.048262	-2.985958	-0.986369
H	1.801681	-1.559320	0.909608
H	-2.381959	1.466259	1.535165
H	0.079997	1.728816	-0.197467
H	4.999305	1.842944	-0.063120
H	-4.073880	-1.180399	-1.393755
H	1.247670	3.817154	0.395807
H	3.725207	3.858319	0.476976

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	1.728241
F2	C23	1.334902
F3	C23	1.344978
F4	C23	1.332374
F5	C26	1.336140
F6	C26	1.336016
F7	C26	1.335317
O8	C15	1.210478
N9	C12	1.441533
N9	H31	1.005346
N9	C15	1.352585
N10	C13	1.327889
N10	C22	1.316193
C11	C13	1.496879
C11	H28	1.090489
C11	H27	1.090734
C11	C12	1.534180
C12	H29	1.091378
C12	H30	1.088461
C13	C17	1.394202
C14	C20	1.390586
C14	C16	1.396605
C14	C15	1.506085
C16	C21	1.390827
C16	C23	1.503669
C17	C19	1.383809
C18	C19	1.382123
C18	C26	1.496922
C18	C22	1.390211
C19	H32	1.081486
C20	C24	1.383384
C20	H33	1.081880
C21	H34	1.080660
C21	C25	1.384056
C22	H35	1.084133
C24	C25	1.385115
C24	H36	1.081663
C25	H37	1.081400

Total SCF energy

	Value	Units
Total Energy	-1860.54868116	Eh
Nuclear Repulsion	2665.99840893	Eh
Electronic Energy	-4526.54709009	Eh
One Electron Energy	-7865.06560311	Eh
Two Electron Energy	3338.51851302	Eh
Potential Energy	-3715.39208310	Eh
Kinetic Energy	1854.84340194	Eh
Virial Ratio	2.00307588
Dispersion correction	-0.022114241	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	5.67866	-5.10288	0.57578
y	-4.98337	5.22722	0.24385
z	4.06131	-2.59341	1.46790
μ [Debye]			4.05552

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1860.54868116	Eh
Final Single Point Energy	-1860.5707954
Nuclear Repulsion	2665.99840893	Eh
Dispersion correction	-0.022114241	Eh

Report data

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