Fluacrypyrim_CONF32_gas

Title:	Fluacrypyrim_CONF32_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/344789
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_CONF32_gas
F	-4.570153	-1.636399	0.283034
F	-3.547238	-1.668900	-1.610699
F	-3.200197	-3.233967	-0.174718
O	1.037831	-1.293717	1.456988
O	-1.695173	2.242829	0.900447
O	1.209479	-1.302563	-2.085735
O	2.402037	2.553213	0.234752
O	-0.161346	0.460414	-2.148197
N	-0.378373	0.496605	1.260617
N	-2.534355	0.191776	0.352650
C	3.243245	-0.598122	0.792771
C	3.115868	-0.106823	-0.511815
C	2.140953	-0.447968	1.803078
C	4.416263	-1.243261	1.165000
C	-2.868095	2.863875	0.346213
C	4.167046	-0.282123	-1.403823
C	1.894604	0.604108	-0.954155
C	5.461643	-1.406914	0.269982
C	5.334141	-0.925050	-1.022064
C	-0.137568	-0.785217	1.138334
C	-2.456239	4.277575	-0.012138
C	-4.010299	2.824770	1.342692
C	-1.557112	0.930893	0.829796
C	-1.102252	-1.686674	0.651566
C	-2.285299	-1.110553	0.276416
C	0.874320	-0.048693	-1.789697
C	1.608335	1.854001	-0.562561
C	-3.413929	-1.922040	-0.307747
C	0.275809	-2.046577	-2.852318
C	1.862646	3.770805	0.718459
H	2.487245	-0.784406	2.781881
H	1.811932	0.584551	1.901603
H	4.513207	-1.626512	2.173924
H	-3.156042	2.324288	-0.558939
H	4.068665	0.102414	-2.410824
H	6.367361	-1.910516	0.580624
H	6.141353	-1.046045	-1.732472
H	-2.140382	4.837173	0.869419
H	-3.298009	4.805829	-0.459242
H	-1.641367	4.280911	-0.736441
H	-3.740751	3.333765	2.269226
H	-4.301390	1.801621	1.574213
H	-4.882157	3.328535	0.924214
H	-0.892642	-2.742091	0.574306
H	0.686755	2.328333	-0.890739
H	0.704401	-3.039145	-2.961684
H	-0.690808	-2.119561	-2.353148
H	0.120658	-1.606957	-3.838058
H	2.617847	4.219138	1.358803
H	0.953535	3.596859	1.297212
H	1.640105	4.462275	-0.098599

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	1.329461
F2	C28	1.333992
F3	C28	1.335863
O4	C13	1.432462
O4	C20	1.319726
O5	C23	1.321071
O5	C15	1.438270
O6	C29	1.418783
O6	C26	1.331225
O7	C30	1.416843
O7	C27	1.324601
O8	C26	1.208435
N9	C23	1.328020
N9	C20	1.309965
N10	C25	1.328119
N10	C23	1.314902
C11	C14	1.389507
C11	C13	1.502769
C11	C12	1.399837
C12	C16	1.389742
C12	C17	1.480734
C13	H31	1.091405
C13	H32	1.088144
C14	H33	1.083608
C14	C18	1.385878
C15	C21	1.515450
C15	H34	1.092414
C15	C22	1.516288
C16	H35	1.082404
C16	C19	1.386076
C17	C27	1.340719
C17	C26	1.471482
C18	H36	1.081868
C18	C19	1.384858
C19	H37	1.082086
C20	C24	1.407190
C21	H38	1.090898
C21	H40	1.090249
C21	H39	1.089739
C22	H41	1.090962
C22	H43	1.090431
C22	H42	1.088655
C24	C25	1.368303
C24	H44	1.078800
C25	C28	1.507834
C27	H45	1.087199
C29	H46	1.086666
C29	H47	1.090342
C29	H48	1.090422
C30	H51	1.093270
C30	H49	1.086909
C30	H50	1.091648

Total SCF energy

	Value	Units
Total Energy	-1560.11446414	Eh
Nuclear Repulsion	3250.46415721	Eh
Electronic Energy	-4810.57862134	Eh
One Electron Energy	-8604.40284743	Eh
Two Electron Energy	3793.82422608	Eh
Potential Energy	-3114.19010152	Eh
Kinetic Energy	1554.07563738	Eh
Virial Ratio	2.00388580
Dispersion correction	-0.031307535	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	17.61468	-16.68292	0.93177
y	29.37794	-28.47181	0.90613
z	2.93890	-2.47281	0.46610
μ [Debye]			3.50962

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1560.11446414	Eh
Final Single Point Energy	-1560.14577167
Nuclear Repulsion	3250.46415721	Eh
Dispersion correction	-0.031307535	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License