fluopyram_CONF131_gas

Title:	fluopyram_CONF131_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/422564
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_CONF131_gas
Cl	-1.345750	-0.872377	-2.174721
F	4.154338	-1.012682	1.293465
F	5.129754	-1.284629	-0.610047
F	5.830779	0.216514	0.753114
F	-5.605303	1.670068	-0.411271
F	-5.839196	1.148436	1.667115
F	-4.379779	2.615892	1.079896
O	2.155764	-2.000941	-0.788496
N	0.920464	-0.966593	0.796323
N	-2.655893	-1.401624	1.518384
C	-0.904336	-2.604589	0.410126
C	0.279821	-2.169469	1.275760
C	-1.966729	-1.549417	0.392128
C	2.438788	0.347923	-0.514119
C	1.847401	-0.997092	-0.189204
C	3.793708	0.636553	-0.342380
C	-2.225983	-0.718463	-0.700055
C	-3.911148	0.381143	0.572121
C	-3.206295	0.252845	-0.612900
C	1.604478	1.311462	-1.066619
C	4.288767	1.873047	-0.733216
C	-3.592889	-0.477536	1.615009
C	4.729075	-0.370454	0.269199
C	2.105203	2.541613	-1.463174
C	3.449906	2.821444	-1.297610
C	-4.942870	1.454325	0.728271
H	-0.554099	-2.855026	-0.588989
H	-1.330950	-3.509759	0.846641
H	-0.063540	-1.984955	2.293412
H	1.009881	-2.978686	1.315091
H	0.792951	-0.111929	1.309279
H	-3.411178	0.889380	-1.463431
H	0.556754	1.085416	-1.214558
H	5.334255	2.110116	-0.596236
H	-4.113694	-0.426105	2.563773
H	1.443993	3.276355	-1.902636
H	3.851146	3.778369	-1.602237

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	1.724279
F2	C23	1.338619
F3	C23	1.330163
F4	C23	1.338827
F5	C26	1.335634
F6	C26	1.333565
F7	C26	1.337890
O8	C15	1.209112
N9	H31	1.004905
N9	C15	1.353294
N9	C12	1.444712
N10	C22	1.319559
N10	C13	1.328624
C11	H28	1.091731
C11	C12	1.529993
C11	H27	1.087941
C11	C13	1.497461
C12	H29	1.089751
C12	H30	1.090581
C13	C17	1.396625
C14	C20	1.389150
C14	C16	1.395926
C14	C15	1.504784
C16	C21	1.388076
C16	C23	1.504328
C17	C19	1.382768
C18	C22	1.387888
C18	C26	1.496848
C18	C19	1.384757
C19	H32	1.081923
C20	H33	1.081993
C20	C24	1.386093
C21	H34	1.080745
C21	C25	1.386249
C22	H35	1.083529
C24	C25	1.383453
C24	H36	1.081745
C25	H37	1.081433

Total SCF energy

	Value	Units
Total Energy	-1860.54963432	Eh
Nuclear Repulsion	2565.08898245	Eh
Electronic Energy	-4425.63861677	Eh
One Electron Energy	-7663.03879346	Eh
Two Electron Energy	3237.40017669	Eh
Potential Energy	-3715.39173124	Eh
Kinetic Energy	1854.84209691	Eh
Virial Ratio	2.00307710
Dispersion correction	-0.019768515	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	5.80124	-6.55162	-0.75038
y	-2.65819	3.83884	1.18065
z	0.36520	-0.14694	0.21826
μ [Debye]			3.59881

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1860.54963432	Eh
Final Single Point Energy	-1860.56940284
Nuclear Repulsion	2565.08898245	Eh
Dispersion correction	-0.019768515	Eh

Report data

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