fluopyram_CONF91_gas

Title:	fluopyram_CONF91_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/422542
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_CONF91_gas
Cl	-2.960811	-2.572813	2.053340
F	5.361168	-0.930719	0.570117
F	4.473547	-0.995017	-1.395375
F	6.053480	0.393977	-0.967829
F	-5.016558	1.981057	-1.609007
F	-5.900778	1.372628	0.260456
F	-4.285733	2.794095	0.241651
O	2.478045	-1.784579	0.672529
N	1.093592	-1.017427	-0.942093
N	-1.753016	-0.443468	-1.034613
C	-0.738506	-2.419670	-0.044166
C	0.348254	-2.241607	-1.095662
C	-1.812225	-1.372403	-0.088575
C	2.594997	0.524612	0.105474
C	2.073523	-0.880576	-0.024974
C	3.944608	0.851527	-0.038338
C	-2.865639	-1.364548	0.831475
C	-3.752599	0.566211	-0.233601
C	-3.842420	-0.391099	0.764753
C	1.692248	1.518599	0.464840
C	4.363184	2.155443	0.188396
C	-2.683759	0.492188	-1.112948
C	4.958386	-0.181517	-0.452383
C	2.116356	2.816883	0.700173
C	3.455782	3.134191	0.563642
C	-4.747771	1.680316	-0.336504
H	-1.199408	-3.405218	-0.166439
H	-0.282139	-2.439305	0.949267
H	1.037255	-3.083231	-1.031081
H	-0.081879	-2.249181	-2.096130
H	0.765862	-0.210786	-1.443606
H	-4.654632	-0.392460	1.478871
H	0.645108	1.268752	0.584295
H	5.403572	2.422462	0.068908
H	-2.568745	1.210310	-1.916705
H	1.401131	3.574658	0.990676
H	3.800173	4.143614	0.742542

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	1.721022
F2	C23	1.330054
F3	C23	1.336445
F4	C23	1.340190
F5	C26	1.334899
F6	C26	1.334338
F7	C26	1.337253
O8	C15	1.211350
N9	C15	1.349111
N9	H31	1.004785
N9	C12	1.441433
N10	C13	1.327183
N10	C22	1.322071
C11	C13	1.500538
C11	H28	1.093419
C11	H27	1.094845
C11	C12	1.522629
C12	H30	1.089040
C12	H29	1.089598
C13	C17	1.398655
C14	C20	1.390004
C14	C16	1.396068
C14	C15	1.504495
C16	C21	1.388096
C16	C23	1.505443
C17	C19	1.380636
C18	C19	1.386081
C18	C22	1.386055
C18	C26	1.497393
C19	H32	1.081506
C20	H33	1.083141
C20	C24	1.385926
C21	C25	1.386411
C21	H34	1.080733
C22	H35	1.083952
C24	C25	1.383252
C24	H36	1.081740
C25	H37	1.081455

Total SCF energy

	Value	Units
Total Energy	-1860.55171933	Eh
Nuclear Repulsion	2519.61503663	Eh
Electronic Energy	-4380.16675597	Eh
One Electron Energy	-7572.18298475	Eh
Two Electron Energy	3192.01622878	Eh
Potential Energy	-3715.38989270	Eh
Kinetic Energy	1854.83817337	Eh
Virial Ratio	2.00308035
Dispersion correction	-0.018423496	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	7.33949	-8.68651	-1.34702
y	-0.13141	1.04428	0.91287
z	-1.80631	1.47209	-0.33422
μ [Debye]			4.22236

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1860.55171933	Eh
Final Single Point Energy	-1860.57014283
Nuclear Repulsion	2519.61503663	Eh
Dispersion correction	-0.018423496	Eh

Report data

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