Fluacrypyrim_CONF51_gas

Title:	Fluacrypyrim_CONF51_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/344778
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_CONF51_gas
F	-2.898211	-3.228979	-0.077026
F	-3.838758	-1.627770	1.009478
F	-4.313358	-1.943210	-1.068259
O	1.101883	-0.849255	-1.734240
O	-1.850085	2.413635	-0.756652
O	0.010474	-0.589559	2.077244
O	2.182873	2.367434	0.472046
O	1.613773	-2.112246	1.740240
N	-0.403127	0.814064	-1.276897
N	-2.551003	0.259976	-0.476518
C	3.332064	-0.256689	-1.081828
C	3.236996	-0.255753	0.313635
C	2.156062	0.098348	-1.944788
C	4.537660	-0.595544	-1.682673
C	-3.103600	2.882291	-0.230475
C	4.348408	-0.611088	1.067246
C	1.972983	0.103691	0.996380
C	5.647034	-0.929442	-0.921945
C	5.549254	-0.941204	0.459183
C	-0.093875	-0.458454	-1.348752
C	-3.270092	4.295617	-0.750377
C	-3.094407	2.817289	1.286093
C	-1.617558	1.113988	-0.832397
C	-1.008701	-1.474336	-1.010430
C	-2.223668	-1.025649	-0.575877
C	1.214426	-0.983506	1.634214
C	1.516794	1.364764	1.030723
C	-3.327060	-1.968962	-0.172664
C	-0.783927	-1.576035	2.716709
C	1.507532	3.610987	0.422988
H	1.799838	1.109335	-1.755828
H	2.431179	0.034086	-2.999311
H	4.608592	-0.606361	-2.763873
H	-3.907676	2.250461	-0.614977
H	4.270778	-0.622468	2.146322
H	6.577727	-1.191068	-1.407582
H	6.404235	-1.211366	1.064647
H	-2.477732	4.950832	-0.385648
H	-4.222084	4.703329	-0.411542
H	-3.262922	4.323153	-1.839541
H	-2.985703	1.794039	1.641997
H	-4.033905	3.205020	1.680345
H	-2.285205	3.422729	1.698564
H	-0.733474	-2.515921	-1.067912
H	0.582270	1.613442	1.526255
H	-0.311446	-1.944234	3.628033
H	-1.723267	-1.089995	2.966143
H	-0.979743	-2.425615	2.062439
H	1.243415	3.962334	1.424282
H	0.605076	3.547435	-0.187267
H	2.194178	4.324780	-0.024720

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	1.334429
F2	C28	1.332556
F3	C28	1.332493
O4	C20	1.315737
O4	C13	1.433030
O5	C23	1.322455
O5	C15	1.437985
O6	C26	1.342002
O6	C29	1.418846
O7	C30	1.415951
O7	C27	1.327075
O8	C26	1.201987
N9	C20	1.311527
N9	C23	1.327546
N10	C25	1.330358
N10	C23	1.314270
C11	C12	1.398698
C11	C13	1.501243
C11	C14	1.388992
C12	C17	1.480902
C12	C16	1.389039
C13	H31	1.088437
C13	H32	1.091713
C14	H33	1.083578
C14	C18	1.385967
C15	C22	1.517988
C15	C21	1.515093
C15	H34	1.092515
C16	H35	1.081925
C16	C19	1.385911
C17	C27	1.341489
C17	C26	1.471135
C18	C19	1.384635
C18	H36	1.081888
C19	H37	1.081927
C20	C24	1.408327
C21	H38	1.090948
C21	H40	1.089536
C21	H39	1.089645
C22	H43	1.091558
C22	H41	1.088818
C22	H42	1.090150
C24	C25	1.366126
C24	H44	1.078867
C25	C28	1.506617
C27	H45	1.086613
C29	H48	1.090046
C29	H46	1.090560
C29	H47	1.086652
C30	H49	1.093523
C30	H51	1.086934
C30	H50	1.091273

Total SCF energy

	Value	Units
Total Energy	-1560.11434749	Eh
Nuclear Repulsion	3248.95894424	Eh
Electronic Energy	-4809.07329174	Eh
One Electron Energy	-8600.80981088	Eh
Two Electron Energy	3791.73651915	Eh
Potential Energy	-3114.19338702	Eh
Kinetic Energy	1554.07903952	Eh
Virial Ratio	2.00388353
Dispersion correction	-0.031656114	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	13.84344	-13.92769	-0.08425
y	32.41062	-30.53290	1.87771
z	6.10675	-6.09636	0.01038
μ [Debye]			4.77765

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1560.11434749	Eh
Final Single Point Energy	-1560.14600361
Nuclear Repulsion	3248.95894424	Eh
Dispersion correction	-0.031656114	Eh

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