fluopyram_CONF69_gas

Title:	fluopyram_CONF69_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/422550
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_CONF69_gas
Cl	-3.078481	-2.598406	2.244854
F	4.929150	0.952552	-2.096573
F	4.177597	-0.913685	-1.350935
F	2.823586	0.552596	-2.169531
F	-3.922480	2.480504	-1.298654
F	-5.314373	0.877666	-1.647177
F	-5.216971	1.807535	0.288406
O	2.784215	-1.897910	1.654553
N	1.502439	-1.141644	-0.046977
N	-1.292115	-0.565022	-0.618469
C	-0.471784	-2.472989	0.642997
C	0.767268	-2.366426	-0.235922
C	-1.533071	-1.458821	0.330292
C	3.094669	0.350538	0.981112
C	2.465014	-1.015101	0.886411
C	3.761100	1.011071	-0.054452
C	-2.759559	-1.448464	1.003941
C	-3.444377	0.401233	-0.323083
C	-3.724199	-0.518333	0.677485
C	3.029078	0.954979	2.232037
C	4.309810	2.269152	0.170660
C	-2.206973	0.334817	-0.941255
C	3.924884	0.393049	-1.416160
C	3.566013	2.211755	2.447556
C	4.203813	2.873306	1.411447
C	-4.476448	1.399971	-0.746047
H	-0.899739	-3.474942	0.538593
H	-0.181486	-2.393404	1.694559
H	1.427406	-3.202371	-0.010752
H	0.494501	-2.440527	-1.288383
H	1.161480	-0.331826	-0.535933
H	-4.671121	-0.515876	1.200742
H	2.549317	0.425714	3.044229
H	4.838451	2.782960	-0.619519
H	-1.931618	1.031430	-1.723727
H	3.494443	2.668449	3.425552
H	4.633989	3.852960	1.568806

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	1.721611
F2	C23	1.335873
F3	C23	1.332543
F4	C23	1.343830
F5	C26	1.334094
F6	C26	1.336771
F7	C26	1.335880
O8	C15	1.212965
N9	H31	1.005553
N9	C15	1.346765
N9	C12	1.440926
N10	C13	1.325550
N10	C22	1.323203
C11	H27	1.094512
C11	H28	1.093796
C11	C13	1.500883
C11	C12	1.522861
C12	H30	1.089755
C12	H29	1.088709
C13	C17	1.399351
C14	C15	1.506786
C14	C16	1.397436
C14	C20	1.390850
C16	C21	1.390872
C16	C23	1.504335
C17	C19	1.379220
C18	C19	1.387457
C18	C26	1.497180
C18	C22	1.384816
C19	H32	1.081880
C20	C24	1.383558
C20	H33	1.081641
C21	H34	1.080668
C21	C25	1.384121
C22	H35	1.083214
C24	H36	1.081743
C24	C25	1.384904
C25	H37	1.081451

Total SCF energy

	Value	Units
Total Energy	-1860.55359474	Eh
Nuclear Repulsion	2528.30633835	Eh
Electronic Energy	-4388.85993309	Eh
One Electron Energy	-7589.50783960	Eh
Two Electron Energy	3200.64790650	Eh
Potential Energy	-3715.38640994	Eh
Kinetic Energy	1854.83281520	Eh
Virial Ratio	2.00308426
Dispersion correction	-0.018126084	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	16.51364	-17.21237	-0.69873
y	-3.35187	4.09530	0.74343
z	11.24167	-10.96675	0.27492
μ [Debye]			2.68577

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1860.55359474	Eh
Final Single Point Energy	-1860.57172082
Nuclear Repulsion	2528.30633835	Eh
Dispersion correction	-0.018126084	Eh

Report data

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