fluopyram_CONF96_gas

Title:	fluopyram_CONF96_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/228375
Program:	Orca 4.2.1 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C16H11ClF6N2O
Calculation type:	Single point
Method:

JOB |

Atomic coordinates [Å]

37
fluopyram_CONF96_gas
Cl	-2.991287	-2.517011	2.154230
F	4.453399	-1.032495	-1.405038
F	6.060132	0.347142	-1.052091
F	5.401324	-0.941238	0.530774
F	-5.718811	1.636044	0.570285
F	-4.231120	2.858871	-0.396415
F	-5.430046	1.509268	-1.560345
O	2.513308	-1.760200	0.746727
N	1.097617	-1.016133	-0.851793
N	-1.747594	-0.430592	-0.949014
C	-0.738618	-2.386232	0.088411
C	0.346093	-2.240206	-0.970062
C	-1.817917	-1.346648	0.010186
C	2.637908	0.534038	0.124218
C	2.099957	-0.868410	0.038863
C	3.985227	0.844705	-0.068375
C	-2.886930	-1.331946	0.910299
C	-3.771353	0.572546	-0.200802
C	-3.872921	-0.369494	0.808929
C	1.755868	1.543896	0.490296
C	4.422768	2.148766	0.117935
C	-2.683741	0.495155	-1.057977
C	4.975428	-0.206674	-0.492908
C	2.199058	2.842526	0.685146
C	3.536508	3.143840	0.500729
C	-4.796101	1.647599	-0.392504
H	-1.194735	-3.377461	0.000376
H	-0.280894	-2.369764	1.081453
H	1.032210	-3.082256	-0.884724
H	-0.087322	-2.273614	-1.968756
H	0.766648	-0.218739	-1.365825
H	-4.696630	-0.365953	1.509151
H	0.710633	1.306679	0.646510
H	5.461357	2.402881	-0.039468
H	-2.557526	1.207052	-1.866352
H	1.500236	3.613269	0.981459
H	3.895483	4.153357	0.647633

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	1.721230
F2	C23	1.336591
F3	C23	1.340142
F4	C23	1.329999
F5	C26	1.333600
F6	C26	1.336562
F7	C26	1.335992
O8	C15	1.211289
N9	C12	1.441225
N9	C15	1.348991
N9	H31	1.004792
N10	C13	1.328220
N10	C22	1.321080
C11	C12	1.522592
C11	C13	1.500580
C11	H27	1.094682
C11	H28	1.093579
C12	H29	1.089535
C12	H30	1.089199
C13	C17	1.397572
C14	C15	1.504506
C14	C16	1.396021
C14	C20	1.389900
C16	C23	1.505365
C16	C21	1.388067
C17	C19	1.381582
C18	C26	1.497530
C18	C22	1.386953
C18	C19	1.384670
C19	H32	1.081120
C20	C24	1.385938
C20	H33	1.083139
C21	C25	1.386420
C21	H34	1.080748
C22	H35	1.084526
C24	C25	1.383319
C24	H36	1.081757
C25	H37	1.081466

Total SCF energy

	Value	Units
Total Energy	-1860.55178901	Eh
Nuclear Repulsion	2514.68541705	Eh
Electronic Energy	-4375.23720606	Eh
One Electron Energy	-7562.32410479	Eh
Two Electron Energy	3187.08689873	Eh
Potential Energy	-3715.39141637	Eh
Kinetic Energy	1854.83962736	Eh
Virial Ratio	2.00307960
Dispersion correction	-0.018337337	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	7.78156	-9.12385	-1.34229
y	0.16285	0.77169	0.93454
z	-1.05373	0.76060	-0.29313
μ [Debye]			4.22354

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1860.55178901	Eh
Nuclear Repulsion	2514.68541705	Eh
Dispersion correction	-0.018337337	Eh

Report data

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