fluopyram_CONF7_gas

Title:	fluopyram_CONF7_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/422549
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_CONF7_gas
Cl	-1.794483	-3.038367	-1.449712
F	0.506191	1.301390	-0.226713
F	1.393693	1.472851	-2.173621
F	1.254399	-0.451363	-1.232221
F	-5.118800	1.024607	-0.634306
F	-4.181030	2.295404	0.832265
F	-3.467427	2.277343	-1.198233
O	3.232926	-2.192473	0.720535
N	1.620740	-0.981919	1.745117
N	-1.304415	-0.502965	1.527130
C	-0.142467	-2.586566	1.104519
C	0.833306	-2.113778	2.173852
C	-1.159471	-1.549146	0.728343
C	3.377302	0.166796	0.559738
C	2.726536	-1.124264	0.986872
C	2.841897	1.065703	-0.363804
C	-1.948776	-1.666616	-0.420785
C	-2.989519	0.402258	0.117893
C	-2.865576	-0.686014	-0.734380
C	4.633165	0.423334	1.098965
C	3.550564	2.213858	-0.702967
C	-2.184692	0.442830	1.242740
C	1.501223	0.840641	-1.003495
C	5.329551	1.572142	0.768141
C	4.784525	2.472381	-0.133154
C	-3.943472	1.505564	-0.216390
H	0.414421	-2.905816	0.221464
H	-0.664560	-3.481843	1.459677
H	0.303398	-1.831415	3.081662
H	1.506504	-2.932271	2.425084
H	1.233132	-0.066587	1.898197
H	-3.470250	-0.778058	-1.626950
H	5.065173	-0.291187	1.786854
H	3.147552	2.911072	-1.423939
H	-2.243383	1.263407	1.946993
H	6.300350	1.759247	1.206980
H	5.322549	3.370394	-0.404274

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	1.721685
F2	C23	1.343789
F3	C23	1.334334
F4	C23	1.335107
F5	C26	1.336925
F6	C26	1.334151
F7	C26	1.336517
O8	C15	1.211791
N9	C12	1.443943
N9	H31	1.005737
N9	C15	1.348326
N10	C22	1.322987
N10	C13	1.324222
C11	C12	1.522870
C11	H27	1.091710
C11	C13	1.500682
C11	H28	1.095554
C12	H30	1.089148
C12	H29	1.088416
C13	C17	1.399034
C14	C20	1.390600
C14	C15	1.507573
C14	C16	1.395572
C16	C23	1.502419
C16	C21	1.391223
C17	C19	1.378566
C18	C22	1.383717
C18	C26	1.496347
C18	C19	1.387828
C19	H32	1.082028
C20	H33	1.081833
C20	C24	1.383531
C21	H34	1.080892
C21	C25	1.383539
C22	H35	1.082942
C24	H36	1.081683
C24	C25	1.385574
C25	H37	1.081389

Total SCF energy

	Value	Units
Total Energy	-1860.55283876	Eh
Nuclear Repulsion	2679.95622341	Eh
Electronic Energy	-4540.50906217	Eh
One Electron Energy	-7893.15534764	Eh
Two Electron Energy	3352.64628547	Eh
Potential Energy	-3715.39268552	Eh
Kinetic Energy	1854.83984676	Eh
Virial Ratio	2.00308005
Dispersion correction	-0.020897077	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	27.24058	-26.93989	0.30069
y	-6.10322	6.79290	0.68968
z	16.26207	-15.53137	0.73070
μ [Debye]			2.66585

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1860.55283876	Eh
Final Single Point Energy	-1860.57373584
Nuclear Repulsion	2679.95622341	Eh
Dispersion correction	-0.020897077	Eh

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