fluopyram_CONF102_gas

Title:	fluopyram_CONF102_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/422569
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_CONF102_gas
Cl	-3.079933	-2.517501	2.188027
F	5.506919	-0.967699	0.364387
F	4.388646	-0.971272	-1.480167
F	6.020444	0.398237	-1.207880
F	-6.037919	1.165311	-0.238560
F	-4.657777	2.596946	0.576564
F	-4.711354	2.249211	-1.547161
O	2.632970	-1.807209	0.821365
N	1.126691	-1.006851	-0.666778
N	-1.711447	-0.415699	-0.850163
C	-0.740634	-2.370414	0.219433
C	0.374841	-2.227736	-0.807269
C	-1.819107	-1.333494	0.099870
C	2.717925	0.508154	0.278876
C	2.177752	-0.892436	0.171382
C	4.041378	0.837561	-0.018869
C	-2.928361	-1.327420	0.954309
C	-3.771829	0.574685	-0.196589
C	-3.911062	-0.371290	0.809571
C	1.869479	1.492352	0.771733
C	4.490502	2.134108	0.190458
C	-2.648275	0.507787	-1.001791
C	4.990682	-0.186586	-0.580646
C	2.324979	2.783136	0.989570
C	3.639483	3.102886	0.700149
C	-4.799420	1.651295	-0.358345
H	-1.192519	-3.362849	0.123591
H	-0.314250	-2.346407	1.226478
H	1.057695	-3.069499	-0.700887
H	-0.031109	-2.262982	-1.817704
H	0.771889	-0.191651	-1.135598
H	-4.769247	-0.374834	1.468702
H	0.843084	1.240056	1.008729
H	5.509868	2.403001	-0.047847
H	-2.488529	1.217525	-1.803960
H	1.653596	3.533254	1.385809
H	4.007421	4.106636	0.863339

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	1.720851
F2	C23	1.330310
F3	C23	1.336906
F4	C23	1.340093
F5	C26	1.335818
F6	C26	1.337301
F7	C26	1.333620
O8	C15	1.210996
N9	H31	1.005101
N9	C15	1.349197
N9	C12	1.440686
N10	C13	1.325331
N10	C22	1.324184
C11	H27	1.094675
C11	H28	1.093855
C11	C13	1.500867
C11	C12	1.522747
C12	H30	1.089503
C12	H29	1.089115
C13	C17	1.400195
C14	C16	1.395954
C14	C15	1.504990
C14	C20	1.389753
C16	C21	1.388007
C16	C23	1.505207
C17	C19	1.378708
C18	C19	1.388025
C18	C22	1.383907
C18	C26	1.497063
C19	H32	1.082103
C20	C24	1.386022
C20	H33	1.083193
C21	H34	1.080833
C21	C25	1.386560
C22	H35	1.082923
C24	H36	1.081868
C24	C25	1.383447
C25	H37	1.081445

Total SCF energy

	Value	Units
Total Energy	-1860.55221103	Eh
Nuclear Repulsion	2507.93109430	Eh
Electronic Energy	-4368.48330533	Eh
One Electron Energy	-7548.77313901	Eh
Two Electron Energy	3180.28983369	Eh
Potential Energy	-3715.38821186	Eh
Kinetic Energy	1854.83600083	Eh
Virial Ratio	2.00308179
Dispersion correction	-0.018183622	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	8.33260	-9.70434	-1.37174
y	-0.01620	0.95686	0.94066
z	0.61857	-0.80647	-0.18790
μ [Debye]			4.25462

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1860.55221103	Eh
Final Single Point Energy	-1860.57039465
Nuclear Repulsion	2507.9310943	Eh
Dispersion correction	-0.018183622	Eh

Report data

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