Fluacrypyrim_CONF18_gas

Title:	Fluacrypyrim_CONF18_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/344794
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_CONF18_gas
F	-3.234378	-2.415046	0.673311
F	-4.511410	-1.519744	-0.810346
F	-3.124356	-3.067225	-1.373154
O	1.085961	-0.496976	-1.976613
O	-1.810908	2.412639	-0.139955
O	2.113972	2.166266	1.001378
O	1.266983	-2.408064	1.033485
O	0.295272	1.426346	2.070086
N	-0.404695	0.994213	-1.095336
N	-2.532782	0.261345	-0.389439
C	3.252214	-0.072327	-1.016132
C	3.071332	-0.330930	0.347780
C	2.144190	0.463393	-1.876692
C	4.494784	-0.304319	-1.591969
C	-2.971571	2.717225	0.652429
C	4.143068	-0.817596	1.087695
C	1.776044	-0.127979	1.039450
C	5.559852	-0.780121	-0.842619
C	5.381116	-1.039611	0.504808
C	-0.108877	-0.217155	-1.493158
C	-4.148276	3.040740	-0.247888
C	-2.572094	3.873700	1.545680
C	-1.600211	1.181219	-0.546792
C	-1.030853	-1.278412	-1.417436
C	-2.227841	-0.950750	-0.839306
C	1.297849	1.208315	1.433687
C	0.980275	-1.157670	1.364801
C	-3.291475	-1.993460	-0.597359
C	1.697130	3.504205	1.231623
C	0.355641	-3.396142	1.474968
H	1.761682	1.409202	-1.497161
H	2.507086	0.631355	-2.891904
H	4.631639	-0.112118	-2.649512
H	-3.213262	1.848966	1.269126
H	4.001239	-1.015902	2.142348
H	6.519314	-0.951910	-1.312045
H	6.200592	-1.414542	1.103650
H	-3.922969	3.886815	-0.898722
H	-5.015451	3.306073	0.357637
H	-4.424669	2.186712	-0.864518
H	-3.401152	4.136191	2.202883
H	-2.315948	4.758915	0.961426
H	-1.718476	3.603920	2.166719
H	-0.780514	-2.266728	-1.770419
H	0.051279	-0.978522	1.903228
H	0.749277	3.712106	0.734290
H	1.592336	3.718168	2.295723
H	2.476458	4.135464	0.812771
H	0.663838	-4.335515	1.023423
H	-0.666591	-3.172382	1.162609
H	0.377888	-3.503907	2.562158

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	1.339999
F2	C28	1.325900
F3	C28	1.335200
O4	C13	1.432530
O4	C20	1.318964
O5	C23	1.313889
O5	C15	1.437979
O6	C29	1.420159
O6	C26	1.330646
O7	C30	1.414832
O7	C27	1.324937
O8	C26	1.207353
N9	C23	1.328582
N9	C20	1.308886
N10	C23	1.319324
N10	C25	1.328361
C11	C14	1.389024
C11	C13	1.501758
C11	C12	1.399946
C12	C16	1.390301
C12	C17	1.482352
C13	H32	1.091128
C13	H31	1.088536
C14	H33	1.083544
C14	C18	1.386464
C15	C21	1.516531
C15	C22	1.514897
C15	H34	1.092064
C16	H35	1.082466
C16	C19	1.386294
C17	C26	1.473016
C17	C27	1.341404
C18	C19	1.383778
C18	H36	1.081869
C19	H37	1.082001
C20	C24	1.407849
C21	H38	1.090959
C21	H39	1.090438
C21	H40	1.089031
C22	H42	1.091132
C22	H43	1.089557
C22	H41	1.090025
C24	H44	1.078905
C24	C25	1.369079
C25	C28	1.509006
C27	H45	1.088591
C29	H48	1.086866
C29	H47	1.090445
C29	H46	1.090407
C30	H51	1.092744
C30	H49	1.086876
C30	H50	1.092060

Total SCF energy

	Value	Units
Total Energy	-1560.11486685	Eh
Nuclear Repulsion	3247.28390441	Eh
Electronic Energy	-4807.39877125	Eh
One Electron Energy	-8597.94320271	Eh
Two Electron Energy	3790.54443146	Eh
Potential Energy	-3114.18600189	Eh
Kinetic Energy	1554.07113504	Eh
Virial Ratio	2.00388897
Dispersion correction	-0.031288687	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	15.78560	-15.02002	0.76558
y	25.06332	-25.05987	0.00345
z	9.93763	-9.86187	0.07576
μ [Debye]			1.95547

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1560.11486685	Eh
Final Single Point Energy	-1560.14615553
Nuclear Repulsion	3247.28390441	Eh
Dispersion correction	-0.031288687	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License