fluopyram_CONF101_gas

Title:	fluopyram_CONF101_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/422570
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_CONF101_gas
Cl	-1.606731	-2.755622	-0.124862
F	4.669382	-1.817539	-1.179597
F	2.922276	-1.309673	-0.040358
F	3.232049	-0.444935	-1.989120
F	-6.529641	1.012104	0.662403
F	-6.537813	-0.122956	-1.164542
F	-6.553474	-1.142162	0.727722
O	2.089656	1.136850	2.028457
N	1.661058	1.475647	-0.165472
N	-2.492928	1.080246	0.045427
C	-0.316469	0.020175	-0.068208
C	0.220008	1.448022	-0.049783
C	-1.811961	-0.053667	-0.019402
C	3.947413	1.283214	0.560047
C	2.476743	1.262587	0.888197
C	4.598470	0.336440	-0.233497
C	-2.487721	-1.279266	-0.041278
C	-4.552758	-0.107578	0.075620
C	-3.865473	-1.311227	0.004540
C	4.691728	2.302531	1.142652
C	5.966325	0.446319	-0.458429
C	-3.814784	1.064360	0.092681
C	3.855135	-0.812331	-0.854562
C	6.050889	2.414693	0.906595
C	6.688681	1.486608	0.099634
C	-6.049395	-0.088024	0.080126
H	0.041812	-0.500854	-0.961283
H	0.099343	-0.533164	0.778451
H	-0.196667	2.027161	-0.872735
H	-0.074797	1.953122	0.868529
H	2.064263	1.584752	-1.079226
H	-4.384378	-2.260367	-0.009552
H	4.193140	3.014226	1.787278
H	6.481087	-0.286992	-1.062780
H	-4.298152	2.032154	0.150956
H	6.611716	3.221415	1.359208
H	7.751236	1.561557	-0.086630

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	1.721266
F2	C23	1.333825
F3	C23	1.334355
F4	C23	1.345525
F5	C26	1.334153
F6	C26	1.337524
F7	C26	1.335920
O8	C15	1.210718
N9	C12	1.445950
N9	H31	1.004701
N9	C15	1.349428
N10	C22	1.322796
N10	C13	1.324265
C11	C12	1.525416
C11	C13	1.498109
C11	H27	1.094267
C11	H28	1.093579
C12	H29	1.089160
C12	H30	1.088730
C13	C17	1.399722
C14	C20	1.390122
C14	C16	1.396413
C14	C15	1.506976
C16	C21	1.390574
C16	C23	1.502645
C17	C19	1.378884
C18	C26	1.496772
C18	C19	1.387870
C18	C22	1.385040
C19	H32	1.081817
C20	C24	1.384060
C20	H33	1.081962
C21	H34	1.080724
C21	C25	1.383992
C22	H35	1.083359
C24	H36	1.081751
C24	C25	1.385390
C25	H37	1.081358

Total SCF energy

	Value	Units
Total Energy	-1860.55120897	Eh
Nuclear Repulsion	2479.55550889	Eh
Electronic Energy	-4340.10671786	Eh
One Electron Energy	-7492.21502497	Eh
Two Electron Energy	3152.10830711	Eh
Potential Energy	-3715.38002576	Eh
Kinetic Energy	1854.82881679	Eh
Virial Ratio	2.00308513
Dispersion correction	-0.018041743	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	27.46175	-26.29674	1.16501
y	18.38605	-17.70903	0.67702
z	3.81368	-4.74575	-0.93208
μ [Debye]			4.16449

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1860.55120897	Eh
Final Single Point Energy	-1860.56925072
Nuclear Repulsion	2479.55550889	Eh
Dispersion correction	-0.018041743	Eh

Report data

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