Fluacrypyrim_CONF130_water

Title:	Fluacrypyrim_CONF130_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/344710
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_CONF130_water
F	-2.546373	-0.939906	-3.627681
F	-4.339781	-0.833832	-2.443027
F	-3.287595	0.968424	-2.965075
O	0.505140	-1.963543	0.099146
O	-2.536585	1.034711	1.749803
O	2.249783	1.403855	2.192898
O	1.353231	0.433778	-2.255988
O	0.600144	2.532412	1.192398
N	-1.021241	-0.507047	0.998211
N	-2.757582	0.354138	-0.347331
C	2.752380	-1.359481	0.609665
C	2.929672	-0.100964	0.019164
C	1.427620	-1.767694	1.185450
C	3.808904	-2.262086	0.624576
C	-1.982525	0.970973	3.084121
C	4.158158	0.210316	-0.555154
C	1.836850	0.900513	-0.027649
C	5.034199	-1.938124	0.058520
C	5.206205	-0.699910	-0.539596
C	-0.584245	-1.224995	-0.012262
C	-2.689890	-0.113997	3.869092
C	-2.167732	2.346083	3.686182
C	-2.079293	0.260163	0.783414
C	-1.239629	-1.251664	-1.251009
C	-2.320147	-0.415898	-1.337321
C	1.482151	1.695463	1.147956
C	1.137591	1.129438	-1.155132
C	-3.123576	-0.305974	-2.606623
C	1.995132	2.094654	3.415519
C	0.618735	0.816656	-3.418089
H	1.512630	-2.720808	1.707046
H	1.038942	-1.036339	1.891336
H	3.668456	-3.234718	1.080445
H	-0.917907	0.743617	3.019240
H	4.295987	1.181216	-1.014431
H	5.845238	-2.654067	0.077236
H	6.153470	-0.438873	-0.992862
H	-3.758167	0.091929	3.952055
H	-2.278534	-0.162763	4.877431
H	-2.561095	-1.096161	3.413963
H	-1.661044	3.110871	3.097045
H	-1.740716	2.362275	4.688563
H	-3.222987	2.611569	3.768609
H	-0.879369	-1.862169	-2.064888
H	0.349499	1.878411	-1.187112
H	2.717633	1.709864	4.129501
H	2.137731	3.169671	3.306083
H	0.988209	1.898156	3.785037
H	-0.394707	1.129585	-3.166242
H	0.576127	-0.049498	-4.072688
H	1.128311	1.632566	-3.931544

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	1.333264
F2	C28	1.335871
F3	C28	1.333972
O4	C20	1.320842
O4	C13	1.438535
O5	C23	1.320208
O5	C15	1.446184
O6	C29	1.427183
O6	C26	1.328984
O7	C27	1.319972
O7	C30	1.427080
O8	C26	1.216715
N9	C20	1.314333
N9	C23	1.324471
N10	C23	1.321927
N10	C25	1.328302
C11	C14	1.389662
C11	C13	1.501051
C11	C12	1.401424
C12	C16	1.391371
C12	C17	1.483040
C13	H31	1.089824
C13	H32	1.088221
C14	H33	1.083308
C14	C18	1.388063
C15	H34	1.090556
C15	C22	1.512517
C15	C21	1.514498
C16	C19	1.388220
C16	H35	1.082857
C17	C26	1.462807
C17	C27	1.346324
C18	C19	1.385822
C18	H36	1.081993
C19	H37	1.082082
C20	C24	1.401690
C21	H38	1.091102
C21	H39	1.090110
C21	H40	1.090127
C22	H43	1.091256
C22	H41	1.090282
C22	H42	1.089666
C24	C25	1.368749
C24	H44	1.079307
C25	C28	1.506223
C27	H45	1.087691
C29	H47	1.089941
C29	H48	1.090435
C29	H46	1.086205
C30	H50	1.086526
C30	H51	1.090419
C30	H49	1.090145

Solvation input


CPCM Dielectric	-0.04533903Eh
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	-1560.13003714	Eh
Nuclear Repulsion	3248.79758305	Eh
Electronic Energy	-4808.92762019	Eh
One Electron Energy	-8601.62620441	Eh
Two Electron Energy	3792.69858422	Eh
Potential Energy	-3114.12306524	Eh
Kinetic Energy	1553.99302810	Eh
Virial Ratio	2.00394919
Dispersion correction	-0.032211861	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	21.78250	-19.48707	2.29544
y	7.20402	-8.21968	-1.01566
z	33.04453	-32.18327	0.86126
μ [Debye]			6.74528

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1560.13003714	Eh
Final Single Point Energy	-1560.162249
CPCM Dielectric	-0.04533903	Eh
Nuclear Repulsion	3248.79758305	Eh
Dispersion correction	-0.032211861	Eh

Report data

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