Fluacrypyrim_CONF78_gas

Title:	Fluacrypyrim_CONF78_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/344775
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_CONF78_gas
F	-4.655061	-0.883694	-0.107402
F	-3.696873	-0.250042	-1.927957
F	-3.380088	-2.244804	-1.182554
O	0.603366	-1.462479	1.647098
O	-1.275451	2.587791	1.202341
O	3.227485	-2.736632	0.247819
O	0.560846	0.431875	-1.890074
O	1.644681	-3.448707	-1.158648
N	-0.370361	0.582023	1.450731
N	-2.351655	0.840882	0.196871
C	2.506409	0.095447	1.371498
C	2.634561	-0.063888	-0.011390
C	1.715554	-0.826841	2.262804
C	3.177157	1.139006	1.999413
C	-2.229542	3.507091	0.651209
C	3.433904	0.834093	-0.716759
C	1.926854	-1.112661	-0.780463
C	3.980751	2.013356	1.289972
C	4.108635	1.860799	-0.080947
C	-0.377613	-0.699371	1.198006
C	-1.894402	3.809199	-0.798063
C	-2.163026	4.742685	1.526275
C	-1.355628	1.303350	0.924785
C	-1.389200	-1.325535	0.446819
C	-2.352816	-0.472625	-0.017111
C	2.219283	-2.544492	-0.605083
C	0.978157	-0.811966	-1.680645
C	-3.530801	-0.969788	-0.816976
C	3.600870	-4.083105	0.493705
C	-0.320890	0.619698	-2.979292
H	2.341241	-1.655382	2.595635
H	1.385072	-0.277023	3.147330
H	3.055172	1.277814	3.067330
H	-3.227708	3.065262	0.708570
H	3.532196	0.710253	-1.787430
H	4.491738	2.816639	1.804005
H	4.726564	2.539368	-0.653835
H	-2.003157	2.924864	-1.423661
H	-0.875326	4.186734	-0.891070
H	-2.573641	4.569921	-1.184291
H	-2.390709	4.506408	2.565377
H	-2.889686	5.478816	1.183143
H	-1.174485	5.201832	1.488305
H	-1.371229	-2.386895	0.252567
H	0.498711	-1.604760	-2.251423
H	4.418671	-4.040779	1.208438
H	2.777891	-4.661036	0.915566
H	3.941476	-4.579327	-0.415539
H	0.192200	0.487186	-3.934873
H	-0.690738	1.639523	-2.917176
H	-1.172509	-0.062471	-2.935730

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	1.332242
F2	C28	1.334126
F3	C28	1.334926
O4	C13	1.421299
O4	C20	1.321491
O5	C23	1.316531
O5	C15	1.434973
O6	C29	1.418755
O6	C26	1.334478
O7	C27	1.328589
O7	C30	1.413907
O8	C26	1.205905
N9	C23	1.329542
N9	C20	1.306098
N10	C23	1.317500
N10	C25	1.330823
C11	C14	1.390394
C11	C12	1.397923
C11	C13	1.506816
C12	C16	1.393867
C12	C17	1.480624
C13	H31	1.090294
C13	H32	1.092659
C14	C18	1.383314
C14	H33	1.083787
C15	H34	1.093087
C15	C21	1.517886
C15	C22	1.515539
C16	H35	1.082282
C16	C19	1.383345
C17	C27	1.341928
C17	C26	1.471874
C18	H36	1.081943
C18	C19	1.385297
C19	H37	1.081893
C20	C24	1.407008
C21	H39	1.090733
C21	H40	1.090521
C21	H38	1.088691
C22	H43	1.090629
C22	H42	1.089800
C22	H41	1.089679
C24	C25	1.367934
C24	H44	1.079139
C25	C28	1.508179
C27	H45	1.088200
C29	H46	1.086938
C29	H47	1.090534
C29	H48	1.090401
C30	H49	1.092683
C30	H51	1.092020
C30	H50	1.086595

Total SCF energy

	Value	Units
Total Energy	-1560.11226374	Eh
Nuclear Repulsion	3260.01230697	Eh
Electronic Energy	-4820.12457071	Eh
One Electron Energy	-8623.21484518	Eh
Two Electron Energy	3803.09027446	Eh
Potential Energy	-3114.19351639	Eh
Kinetic Energy	1554.08125265	Eh
Virial Ratio	2.00388076
Dispersion correction	-0.030812551	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	22.93725	-22.30481	0.63245
y	22.51024	-21.65810	0.85215
z	3.20233	-3.09048	0.11185
μ [Debye]			2.71230

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1560.11226374	Eh
Final Single Point Energy	-1560.14307629
Nuclear Repulsion	3260.01230697	Eh
Dispersion correction	-0.030812551	Eh

Report data

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