fluopyram_CONF66_gas

Title:	fluopyram_CONF66_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/422551
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_CONF66_gas
Cl	-3.145803	-2.609033	-2.102619
F	4.256988	-0.987476	1.163832
F	5.088548	0.871414	1.838473
F	2.984169	0.514791	2.044666
F	-4.014680	2.172847	1.881077
F	-4.539716	2.378373	-0.197260
F	-5.588233	0.966620	1.036191
O	2.687933	-1.984859	-1.742612
N	1.514822	-1.184918	0.015563
N	-1.252503	-0.565826	0.683850
C	-0.498792	-2.506691	-0.567974
C	0.773435	-2.395755	0.261269
C	-1.531930	-1.466989	-0.245750
C	3.070296	0.267399	-1.118786
C	2.425966	-1.086257	-0.971233
C	3.800355	0.930449	-0.129023
C	-2.774447	-1.443250	-0.891536
C	-3.391998	0.437158	0.426181
C	-3.711739	-0.490369	-0.556658
C	2.945186	0.857865	-2.371739
C	4.350637	2.179178	-0.398125
C	-2.142978	0.356942	1.015520
C	4.033816	0.324591	1.227727
C	3.484652	2.105293	-2.630845
C	4.184353	2.770901	-1.638175
C	-4.384623	1.495137	0.794312
H	-0.246451	-2.462160	-1.631138
H	-0.938457	-3.497895	-0.418842
H	0.540395	-2.441031	1.324703
H	1.414347	-3.245421	0.031626
H	1.211963	-0.362947	0.508959
H	-4.673348	-0.479908	-1.053139
H	2.415467	0.325662	-3.150309
H	4.926408	2.695598	0.356505
H	-1.838090	1.054097	1.785793
H	3.366767	2.551247	-3.609228
H	4.616215	3.743607	-1.830060

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	1.721533
F2	C23	1.332444
F3	C23	1.335846
F4	C23	1.343624
F5	C26	1.333119
F6	C26	1.336927
F7	C26	1.336605
O8	C15	1.212905
N9	H31	1.005385
N9	C15	1.346731
N9	C12	1.440886
N10	C13	1.324511
N10	C22	1.324557
C11	H28	1.094546
C11	H27	1.093607
C11	C13	1.500727
C11	C12	1.522666
C12	H29	1.089610
C12	H30	1.088777
C13	C17	1.400518
C14	C20	1.390753
C14	C15	1.506425
C14	C16	1.397230
C16	C21	1.390881
C16	C23	1.504107
C17	C19	1.377912
C18	C19	1.388709
C18	C22	1.383404
C18	C26	1.496711
C19	H32	1.082264
C20	C24	1.383559
C20	H33	1.081672
C21	H34	1.080587
C21	C25	1.384020
C22	H35	1.082729
C24	C25	1.384922
C24	H36	1.081668
C25	H37	1.081426

Total SCF energy

	Value	Units
Total Energy	-1860.55353133	Eh
Nuclear Repulsion	2529.70061460	Eh
Electronic Energy	-4390.25414593	Eh
One Electron Energy	-7592.29782767	Eh
Two Electron Energy	3202.04368173	Eh
Potential Energy	-3715.39196437	Eh
Kinetic Energy	1854.83843303	Eh
Virial Ratio	2.00308118
Dispersion correction	-0.018151579	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	15.72993	-16.42003	-0.69011
y	-3.91639	4.65066	0.73428
z	-11.20294	10.99247	-0.21047
μ [Debye]			2.61658

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1860.55353133	Eh
Final Single Point Energy	-1860.57168291
Nuclear Repulsion	2529.7006146	Eh
Dispersion correction	-0.018151579	Eh

Report data

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