Fluacrypyrim_CONF39_gas

Title:	Fluacrypyrim_CONF39_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/344783
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_CONF39_gas
F	-3.470619	-2.123168	0.749969
F	-4.478336	-1.496658	-1.047483
F	-3.025852	-3.086882	-1.119181
O	1.072115	-0.453761	-1.975925
O	-1.776262	2.464200	-0.074893
O	2.125789	2.085830	1.074015
O	1.263906	-2.485638	0.963803
O	0.298797	1.319983	2.109257
N	-0.391615	1.042720	-1.058999
N	-2.516658	0.321647	-0.333768
C	3.251104	-0.085692	-1.021740
C	3.070396	-0.390185	0.332854
C	2.146441	0.486300	-1.863304
C	4.491876	-0.303987	-1.606685
C	-2.937344	2.771832	0.716011
C	4.141399	-0.905206	1.054444
C	1.776809	-0.206620	1.033263
C	5.556143	-0.808395	-0.875178
C	5.378265	-1.111188	0.463270
C	-0.113263	-0.166580	-1.473937
C	-4.109301	3.106464	-0.186604
C	-2.533728	3.921608	1.615739
C	-1.580063	1.234867	-0.495280
C	-1.042699	-1.221925	-1.395584
C	-2.226446	-0.890324	-0.795051
C	1.303840	1.118042	1.471455
C	0.978710	-1.243777	1.328201
C	-3.313267	-1.908385	-0.558789
C	1.711429	3.417188	1.343902
C	0.335278	-3.479554	1.352143
H	1.782617	1.430640	-1.461783
H	2.505858	0.669756	-2.877106
H	4.628172	-0.077843	-2.657589
H	-3.185800	1.902203	1.327966
H	4.000080	-1.137590	2.102181
H	6.514275	-0.968253	-1.351480
H	6.197457	-1.507425	1.048597
H	-3.876897	3.954033	-0.832995
H	-4.976988	3.374053	0.417196
H	-4.389039	2.257095	-0.808161
H	-3.364868	4.189480	2.268123
H	-2.265132	4.806383	1.036431
H	-1.687372	3.641829	2.242532
H	-0.804054	-2.208242	-1.761501
H	0.052340	-1.078256	1.875439
H	0.769560	3.645022	0.843968
H	1.596392	3.596227	2.413360
H	2.497208	4.058802	0.953866
H	0.278635	-3.574577	2.439176
H	0.686187	-4.420184	0.936154
H	-0.664565	-3.273128	0.963102

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	1.335567
F2	C28	1.328807
F3	C28	1.336227
O4	C13	1.431983
O4	C20	1.318934
O5	C15	1.438151
O5	C23	1.313955
O6	C29	1.420228
O6	C26	1.330478
O7	C27	1.325270
O7	C30	1.414577
O8	C26	1.207345
N9	C23	1.329326
N9	C20	1.308457
N10	C25	1.328864
N10	C23	1.318054
C11	C14	1.389003
C11	C13	1.501894
C11	C12	1.400106
C12	C16	1.390319
C12	C17	1.482443
C13	H32	1.091160
C13	H31	1.088745
C14	H33	1.083567
C14	C18	1.386432
C15	C22	1.514728
C15	H34	1.092005
C15	C21	1.516633
C16	H35	1.082463
C16	C19	1.386273
C17	C26	1.473242
C17	C27	1.341509
C18	C19	1.383751
C18	H36	1.081866
C19	H37	1.081983
C20	C24	1.408454
C21	H38	1.090966
C21	H39	1.090440
C21	H40	1.089043
C22	H42	1.091132
C22	H43	1.089708
C22	H41	1.090025
C24	H44	1.078734
C24	C25	1.368158
C25	C28	1.507796
C27	H45	1.088590
C29	H48	1.086851
C29	H47	1.090426
C29	H46	1.090394
C30	H50	1.086724
C30	H51	1.092543
C30	H49	1.092647

Total SCF energy

	Value	Units
Total Energy	-1560.11515377	Eh
Nuclear Repulsion	3249.51891350	Eh
Electronic Energy	-4809.63406727	Eh
One Electron Energy	-8602.39680431	Eh
Two Electron Energy	3792.76273704	Eh
Potential Energy	-3114.18899840	Eh
Kinetic Energy	1554.07384463	Eh
Virial Ratio	2.00388740
Dispersion correction	-0.031344744	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	16.08319	-15.29931	0.78388
y	24.42996	-24.45110	-0.02114
z	9.82673	-9.76685	0.05988
μ [Debye]			1.99899

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1560.11515377	Eh
Final Single Point Energy	-1560.14649851
Nuclear Repulsion	3249.5189135	Eh
Dispersion correction	-0.031344744	Eh

Report data

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