Fluacrypyrim_CONF14_gas

Title:	Fluacrypyrim_CONF14_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/344797
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_CONF14_gas
F	-3.275731	-2.685916	-0.755903
F	-3.487116	-3.011600	1.358667
F	-4.646629	-1.480958	0.388442
O	1.009780	-0.914240	1.783256
O	-1.739586	2.304649	0.253361
O	1.338100	-1.638590	-1.776976
O	2.407422	2.602056	-0.178847
O	-0.078355	0.046049	-2.156036
N	-0.417689	0.739691	1.092173
N	-2.590799	0.184612	0.356217
C	3.225727	-0.344794	1.029726
C	3.152951	-0.141319	-0.353483
C	2.087932	0.015839	1.942578
C	4.376934	-0.898649	1.576608
C	-2.919134	2.744333	-0.441331
C	4.238264	-0.498423	-1.145076
C	1.951620	0.454386	-0.981200
C	5.455364	-1.246956	0.779082
C	5.383774	-1.045440	-0.589019
C	-0.170056	-0.523343	1.341184
C	-2.510972	3.993048	-1.197282
C	-4.048056	3.000317	0.538987
C	-1.601786	1.029568	0.569968
C	-1.137810	-1.524179	1.154597
C	-2.338884	-1.080401	0.667140
C	0.965073	-0.363281	-1.703492
C	1.647247	1.754112	-0.856743
C	-3.457758	-2.064760	0.414901
C	0.426969	-2.532122	-2.398360
C	1.853228	3.889486	0.027192
H	2.408108	-0.068559	2.982570
H	1.738221	1.033139	1.782101
H	4.429628	-1.062538	2.646432
H	-3.218255	1.968365	-1.149629
H	4.183956	-0.335617	-2.213651
H	6.343391	-1.675046	1.224794
H	6.218404	-1.310988	-1.224384
H	-3.356457	4.371191	-1.771448
H	-1.701369	3.784418	-1.896822
H	-2.189694	4.783454	-0.517067
H	-4.345903	2.086204	1.049622
H	-4.920366	3.381506	0.007027
H	-3.759268	3.743313	1.283930
H	-0.930565	-2.557035	1.390035
H	0.738256	2.145817	-1.305924
H	0.246658	-2.266293	-3.440686
H	0.892441	-3.513138	-2.350959
H	-0.531276	-2.558391	-1.877642
H	0.888588	3.827396	0.534845
H	1.727768	4.426194	-0.916804
H	2.553228	4.439496	0.650996

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	1.337816
F2	C28	1.337184
F3	C28	1.324741
O4	C13	1.432774
O4	C20	1.319182
O5	C23	1.321007
O5	C15	1.437794
O6	C29	1.419393
O6	C26	1.330775
O7	C30	1.416707
O7	C27	1.325299
O8	C26	1.208755
N9	C23	1.326202
N9	C20	1.310948
N10	C25	1.326798
N10	C23	1.318251
C11	C14	1.389645
C11	C13	1.502642
C11	C12	1.399988
C12	C17	1.480571
C12	C16	1.389981
C13	H31	1.091430
C13	H32	1.087635
C14	C18	1.385777
C14	H33	1.083586
C15	C21	1.515700
C15	H34	1.092376
C15	C22	1.516910
C16	H35	1.082270
C16	C19	1.385864
C17	C27	1.340679
C17	C26	1.470904
C18	H36	1.081902
C18	C19	1.384714
C19	H37	1.082041
C20	C24	1.404648
C21	H40	1.091171
C21	H39	1.090110
C21	H38	1.089726
C22	H42	1.090510
C22	H43	1.091046
C22	H41	1.088606
C24	H44	1.079432
C24	C25	1.370085
C25	C28	1.511445
C27	H45	1.086950
C29	H47	1.086878
C29	H48	1.090904
C29	H46	1.090697
C30	H49	1.091832
C30	H51	1.087034
C30	H50	1.093126

Total SCF energy

	Value	Units
Total Energy	-1560.11400518	Eh
Nuclear Repulsion	3234.36913999	Eh
Electronic Energy	-4794.48314517	Eh
One Electron Energy	-8572.27652547	Eh
Two Electron Energy	3777.79338030	Eh
Potential Energy	-3114.17953250	Eh
Kinetic Energy	1554.06552732	Eh
Virial Ratio	2.00389204
Dispersion correction	-0.030702155	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	17.76568	-16.88038	0.88530
y	29.99987	-28.95390	1.04596
z	-5.94824	6.15793	0.20969
μ [Debye]			3.52364

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1560.11400518	Eh
Final Single Point Energy	-1560.14470733
Nuclear Repulsion	3234.36913999	Eh
Dispersion correction	-0.030702155	Eh

Report data

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