Fluacrypyrim_CONF53_gas

Title:	Fluacrypyrim_CONF53_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/344777
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_CONF53_gas
F	-4.453582	-1.738904	0.995555
F	-3.727609	-1.899745	-1.025155
F	-3.070958	-3.303394	0.469315
O	1.133947	-0.959957	1.612884
O	-1.764954	2.332800	0.584845
O	-0.011665	-0.317193	-2.125364
O	2.293356	2.447747	-0.373382
O	1.588246	-1.878058	-2.048115
N	-0.353328	0.721597	1.160332
N	-2.538651	0.190539	0.449463
C	3.360656	-0.343655	0.949160
C	3.265148	-0.219707	-0.441011
C	2.197726	-0.026048	1.844273
C	4.554051	-0.775790	1.513994
C	-3.031840	2.812977	0.102913
C	4.361542	-0.551117	-1.226735
C	2.011418	0.239134	-1.080543
C	5.649206	-1.085749	0.723092
C	5.549470	-0.977105	-0.653679
C	-0.066515	-0.553906	1.257304
C	-2.756101	4.173591	-0.504810
C	-4.041531	2.874869	1.233352
C	-1.571416	1.033241	0.733374
C	-1.015674	-1.560026	0.985010
C	-2.239875	-1.098642	0.590776
C	1.209741	-0.765081	-1.796982
C	1.593358	1.511252	-1.002837
C	-3.382460	-2.024255	0.258474
C	-0.852730	-1.219674	-2.826644
C	1.632716	3.685824	-0.182031
H	2.489245	-0.143142	2.889919
H	1.842132	0.993377	1.709397
H	4.626438	-0.879527	2.590183
H	-3.396421	2.132044	-0.669999
H	4.282299	-0.468095	-2.302440
H	6.570310	-1.421234	1.180854
H	6.393020	-1.226945	-1.283520
H	-3.675724	4.585909	-0.919194
H	-2.027557	4.108381	-1.313382
H	-2.382217	4.875470	0.241703
H	-4.984175	3.280316	0.864455
H	-3.689703	3.521979	2.038022
H	-4.246202	1.886140	1.640740
H	-0.763869	-2.605033	1.077104
H	0.659649	1.825937	-1.460105
H	-1.798879	-0.703063	-2.962573
H	-0.436375	-1.483365	-3.799587
H	-1.020729	-2.136558	-2.261970
H	2.340098	4.347923	0.310659
H	0.747834	3.568643	0.445611
H	1.339650	4.134922	-1.135255

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	1.331171
F2	C28	1.335041
F3	C28	1.333298
O4	C20	1.316216
O4	C13	1.434347
O5	C23	1.322260
O5	C15	1.437995
O6	C26	1.341742
O6	C29	1.419033
O7	C30	1.416296
O7	C27	1.327868
O8	C26	1.202103
N9	C20	1.310944
N9	C23	1.327838
N10	C25	1.330873
N10	C23	1.313886
C11	C14	1.389234
C11	C13	1.501502
C11	C12	1.398950
C12	C17	1.480329
C12	C16	1.388983
C13	H31	1.091820
C13	H32	1.088056
C14	C18	1.385989
C14	H33	1.083598
C15	C21	1.515464
C15	H34	1.092695
C15	C22	1.516970
C16	C19	1.386013
C16	H35	1.081810
C17	C27	1.341304
C17	C26	1.471196
C18	H36	1.081910
C18	C19	1.384648
C19	H37	1.081987
C20	C24	1.409725
C21	H40	1.090736
C21	H39	1.090329
C21	H38	1.089691
C22	H42	1.090884
C22	H41	1.090436
C22	H43	1.088779
C24	C25	1.366369
C24	H44	1.078854
C25	C28	1.507543
C27	H45	1.086247
C29	H48	1.089842
C29	H47	1.090643
C29	H46	1.086536
C30	H50	1.091184
C30	H49	1.086972
C30	H51	1.093715

Total SCF energy

	Value	Units
Total Energy	-1560.11458247	Eh
Nuclear Repulsion	3236.17820309	Eh
Electronic Energy	-4796.29278556	Eh
One Electron Energy	-8575.32936925	Eh
Two Electron Energy	3779.03658370	Eh
Potential Energy	-3114.18084874	Eh
Kinetic Energy	1554.06626627	Eh
Virial Ratio	2.00389193
Dispersion correction	-0.031125848	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	13.23914	-13.31479	-0.07566
y	33.03446	-31.14800	1.88646
z	-3.19615	3.38624	0.19009
μ [Debye]			4.82312

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1560.11458247	Eh
Final Single Point Energy	-1560.14570831
Nuclear Repulsion	3236.17820309	Eh
Dispersion correction	-0.031125848	Eh

Report data

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