Fluacrypyrim_CONF35_gas

Title:	Fluacrypyrim_CONF35_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/344786
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C20H21F3N2O5
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

51
Fluacrypyrim_CONF35_gas
F	-4.945323	-0.395905	-0.489217
F	-4.118304	-2.278665	0.144377
F	-4.062997	-0.579963	1.463612
O	0.650740	-1.728390	-1.129313
O	-1.199351	2.417081	-1.341443
O	2.876506	-2.484245	1.056349
O	-0.072975	1.054258	1.751814
O	1.044902	-2.850414	2.283954
N	-0.281229	0.333593	-1.355843
N	-2.492661	0.742200	-0.649320
C	2.485910	-0.058149	-0.846575
C	2.323207	0.151249	0.526221
C	1.869935	-1.194521	-1.624722
C	3.300279	0.805782	-1.571467
C	0.099358	2.972382	-1.627554
C	2.974661	1.231048	1.120115
C	1.447518	-0.684838	1.376913
C	3.952876	1.866389	-0.966731
C	3.785496	2.083481	0.391219
C	-0.393338	-0.924710	-1.008570
C	0.044473	4.411754	-1.158023
C	0.417184	2.857150	-3.106080
C	-1.318175	1.126018	-1.116276
C	-1.580815	-1.460580	-0.495602
C	-2.601815	-0.547712	-0.368087
C	1.733902	-2.105051	1.633802
C	0.339776	-0.190443	1.953508
C	-3.948962	-0.955507	0.182974
C	3.250359	-3.843292	1.220176
C	-1.210403	1.478632	2.483545
H	1.732071	-0.877091	-2.662260
H	2.546864	-2.049250	-1.628665
H	3.414556	0.653635	-2.638874
H	0.852592	2.428862	-1.051411
H	2.846061	1.392630	2.182548
H	4.581462	2.521617	-1.555363
H	4.282737	2.909702	0.881823
H	-0.704395	4.984452	-1.706287
H	1.013390	4.885780	-1.315125
H	-0.186458	4.472165	-0.094710
H	1.389786	3.308142	-3.306504
H	-0.326500	3.376746	-3.712102
H	0.464137	1.817271	-3.425062
H	-1.661851	-2.502380	-0.226909
H	-0.273965	-0.827063	2.587548
H	4.188392	-3.962062	0.683812
H	3.400307	-4.097002	2.269847
H	2.504468	-4.520850	0.803201
H	-0.947020	1.705350	3.519175
H	-2.003384	0.729814	2.469550
H	-1.580874	2.379035	2.000609

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
F1	C28	1.325794
F2	C28	1.334509
F3	C28	1.339429
O4	C13	1.420170
O4	C20	1.323095
O5	C23	1.315927
O5	C15	1.441133
O6	C26	1.335209
O6	C29	1.419019
O7	C30	1.417486
O7	C27	1.326772
O8	C26	1.205398
N9	C20	1.310150
N9	C23	1.326871
N10	C23	1.320902
N10	C25	1.324719
C11	C12	1.398173
C11	C14	1.391058
C11	C13	1.508734
C12	C16	1.393940
C12	C17	1.479713
C13	H31	1.093734
C13	H32	1.090326
C14	C18	1.384368
C14	H33	1.084235
C15	C21	1.515013
C15	C22	1.516684
C15	H34	1.093031
C16	C19	1.383974
C16	H35	1.082317
C17	C26	1.471398
C17	C27	1.343123
C18	C19	1.385342
C18	H36	1.082096
C19	H37	1.081934
C20	C24	1.400141
C21	H38	1.090587
C21	H40	1.089777
C21	H39	1.090038
C22	H43	1.088716
C22	H42	1.091013
C22	H41	1.090650
C24	C25	1.375510
C24	H44	1.078939
C25	C28	1.511546
C27	H45	1.088104
C29	H47	1.090258
C29	H48	1.090553
C29	H46	1.087060
C30	H49	1.092383
C30	H51	1.086831
C30	H50	1.090753

Total SCF energy

	Value	Units
Total Energy	-1560.11136574	Eh
Nuclear Repulsion	3313.37107610	Eh
Electronic Energy	-4873.48244184	Eh
One Electron Energy	-8729.55894190	Eh
Two Electron Energy	3856.07650006	Eh
Potential Energy	-3114.17566848	Eh
Kinetic Energy	1554.06430274	Eh
Virial Ratio	2.00389113
Dispersion correction	-0.034364894	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	36.38336	-34.61709	1.76627
y	20.58127	-20.02470	0.55656
z	-6.29197	5.91616	-0.37581
μ [Debye]			4.80307

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1560.11136574	Eh
Final Single Point Energy	-1560.14573064
Nuclear Repulsion	3313.3710761	Eh
Dispersion correction	-0.034364894	Eh

Report data

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