Fluacrypyrim_CONF84_water

Title:	Fluacrypyrim_CONF84_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/344672
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_CONF84_water
F	-3.870336	-0.101658	1.465511
F	-4.722469	-0.502591	-0.466296
F	-3.780938	-2.088817	0.640539
O	0.775923	-1.693061	-1.250592
O	-0.981920	2.424771	-1.675263
O	2.933975	-2.817803	0.813902
O	0.430339	0.961078	1.817115
O	0.991679	-3.113593	1.877194
N	-0.124598	0.391591	-1.491816
N	-2.305418	0.832169	-0.701896
C	2.757613	-0.229853	-0.935637
C	2.651292	-0.123221	0.456432
C	2.009320	-1.224510	-1.785887
C	3.655492	0.592141	-1.612980
C	-2.008309	3.427774	-1.488470
C	3.450452	0.809180	1.120962
C	1.693807	-0.919573	1.259801
C	4.449168	1.505799	-0.940009
C	4.345129	1.616435	0.438732
C	-0.227353	-0.848496	-1.085221
C	-1.713086	4.510349	-2.503292
C	-1.983705	3.947535	-0.065756
C	-1.169368	1.186238	-1.260959
C	-1.381342	-1.352938	-0.459042
C	-2.385170	-0.439690	-0.311588
C	1.806365	-2.374785	1.358824
C	0.666713	-0.338728	1.907522
C	-3.697262	-0.794470	0.336150
C	3.155362	-4.227108	0.804735
C	-0.595558	1.475024	2.663927
H	1.847754	-0.808325	-2.781987
H	2.603877	-2.130323	-1.909279
H	3.727064	0.516214	-2.691776
H	-2.979912	2.980286	-1.705423
H	3.373379	0.891383	2.197971
H	5.137691	2.132208	-1.491698
H	4.954541	2.327356	0.980882
H	-1.732557	4.121917	-3.521774
H	-0.741099	4.973031	-2.325112
H	-2.471652	5.289174	-2.431488
H	-2.216817	3.170151	0.660417
H	-2.730582	4.734170	0.044537
H	-1.010076	4.374798	0.179939
H	-1.440365	-2.378351	-0.126588
H	-0.017006	-0.924494	2.517328
H	4.106719	-4.375210	0.301770
H	3.219894	-4.629273	1.815710
H	2.374759	-4.751777	0.253994
H	-0.720058	2.522963	2.407003
H	-0.307269	1.396413	3.712931
H	-1.538085	0.949689	2.507729

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	1.336188
F2	C28	1.334227
F3	C28	1.332287
O4	C13	1.423850
O4	C20	1.321817
O5	C15	1.447198
O5	C23	1.319374
O6	C26	1.328424
O6	C29	1.426617
O7	C27	1.324214
O7	C30	1.426077
O8	C26	1.215836
N9	C23	1.332780
N9	C20	1.309081
N10	C25	1.332789
N10	C23	1.314734
C11	C12	1.400190
C11	C14	1.393074
C11	C13	1.507385
C12	C16	1.396291
C12	C17	1.482011
C13	H31	1.091572
C13	H32	1.090514
C14	H33	1.083830
C14	C18	1.384768
C15	C22	1.514883
C15	C21	1.512940
C15	H34	1.091479
C16	H35	1.082888
C16	C19	1.384755
C17	C26	1.462914
C17	C27	1.346048
C18	C19	1.387080
C18	H36	1.082041
C19	H37	1.081997
C20	C24	1.406504
C21	H39	1.091138
C21	H38	1.090213
C21	H40	1.089563
C22	H43	1.091271
C22	H42	1.090314
C22	H41	1.089034
C24	H44	1.079575
C24	C25	1.365077
C25	C28	1.505662
C27	H45	1.087408
C29	H46	1.086273
C29	H48	1.089924
C29	H47	1.089941
C30	H49	1.086134
C30	H50	1.090734
C30	H51	1.090290

Solvation input


CPCM Dielectric	-0.04220972Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
F	1.7300
O	1.5200
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1560.12852185	Eh
Nuclear Repulsion	3253.32735787	Eh
Electronic Energy	-4813.45587972	Eh
One Electron Energy	-8611.32757268	Eh
Two Electron Energy	3797.87169296	Eh
Potential Energy	-3114.12534046	Eh
Kinetic Energy	1553.99681861	Eh
Virial Ratio	2.00394576
Dispersion correction	-0.030751562	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	24.25140	-23.46542	0.78598
y	21.83467	-20.84636	0.98831
z	-2.78934	2.65481	-0.13454
μ [Debye]			3.22781

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1560.12852185	Eh
Final Single Point Energy	-1560.15927341
CPCM Dielectric	-0.04220972	Eh
Nuclear Repulsion	3253.32735787	Eh
Dispersion correction	-0.030751562	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License