isopyrazam_syn_CONF2_gas

Title:	isopyrazam_syn_CONF2_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/422338
Program:	Orca 4.2.1 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C20H23F2N3O
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

49
isopyrazam_syn_CONF2_gas
F	1.728052	1.137087	2.131611
F	1.415787	2.241670	0.279480
O	1.944968	-2.558828	-0.552614
N	0.568477	-0.789669	-0.144863
N	5.062961	0.086570	-0.420140
N	4.507383	1.094492	0.233536
C	-3.301591	1.210142	-0.156000
C	-1.909955	0.910446	0.445392
C	-3.982545	0.054343	0.608636
C	-2.212877	1.024057	1.958353
C	-3.641645	0.434404	2.070482
C	-1.790420	-0.566074	0.149780
C	-3.076658	-1.092361	0.250019
C	-3.410211	1.195334	-1.678176
C	-0.698383	-1.386099	-0.099449
C	-3.314694	-2.440719	0.090906
C	-2.566924	2.308766	-2.293087
C	-4.864297	1.330524	-2.120495
C	-0.935885	-2.754644	-0.287097
C	-2.223697	-3.257628	-0.190435
C	1.779662	-1.380522	-0.310700
C	2.962507	-0.491706	-0.200684
C	3.238928	0.771397	0.375539
C	4.185170	-0.887789	-0.693926
C	2.382721	1.735834	1.108107
C	6.468062	0.117214	-0.746859
H	-3.669998	2.179825	0.205446
H	-1.097805	1.556727	0.115824
H	-5.044877	-0.107919	0.430317
H	-2.189325	2.069543	2.271249
H	-1.479252	0.489103	2.560722
H	-3.695985	-0.425478	2.737659
H	-4.348095	1.179476	2.441462
H	-3.031496	0.237883	-2.050179
H	-4.312357	-2.852956	0.172449
H	-2.653984	2.310496	-3.380595
H	-2.889285	3.290519	-1.937399
H	-1.508191	2.202323	-2.055247
H	-5.309306	2.252980	-1.739249
H	-4.941532	1.355997	-3.208503
H	-5.477279	0.498265	-1.773758
H	-0.120951	-3.422321	-0.509678
H	-2.373789	-4.318652	-0.342627
H	0.557080	0.211113	-0.052542
H	4.457339	-1.794452	-1.208897
H	2.969042	2.572476	1.492133
H	6.992354	-0.709932	-0.271278
H	6.614168	0.061137	-1.824177
H	6.876855	1.053605	-0.381643

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	C25	1.354492
F2	C25	1.370202
O3	C21	1.214188
N4	C21	1.357784
N4	C15	1.400973
N4	H44	1.005096
N5	C26	1.442911
N5	C24	1.339721
N5	N6	1.323581
N6	C23	1.316637
C7	C14	1.526118
C7	H27	1.098477
C7	C8	1.545361
C7	C9	1.544098
C8	C12	1.510558
C8	C10	1.547165
C8	H28	1.088982
C9	C13	1.504715
C9	H29	1.089347
C9	C11	1.548436
C10	H30	1.091558
C10	C11	1.549723
C10	H31	1.089601
C11	H32	1.089713
C11	H33	1.091710
C12	C15	1.388201
C12	C13	1.393354
C13	C16	1.378422
C14	C18	1.525873
C14	C17	1.526099
C14	H34	1.094771
C15	C19	1.401618
C16	H35	1.082553
C16	C20	1.391678
C17	H37	1.092826
C17	H36	1.090989
C17	H38	1.090327
C18	H39	1.092843
C18	H40	1.091043
C18	H41	1.090242
C19	H42	1.076779
C19	C20	1.385928
C20	H43	1.082341
C21	C22	1.483651
C22	C24	1.376617
C22	C23	1.415581
C23	C25	1.483201
C24	H45	1.077640
C25	H46	1.091429
C26	H49	1.085045
C26	H48	1.088626
C26	H47	1.088683

Total SCF energy

	Value	Units
Total Energy	-1215.28026035	Eh
Nuclear Repulsion	2434.39750037	Eh
Electronic Energy	-3649.67776071	Eh
One Electron Energy	-6496.89046171	Eh
Two Electron Energy	2847.21270100	Eh
Potential Energy	-2425.49044560	Eh
Kinetic Energy	1210.21018525	Eh
Virial Ratio	2.00418942
Dispersion correction	-0.025658880	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-27.12847	28.38130	1.25283
y	6.07439	-5.22468	0.84971
z	-10.21974	9.94154	-0.27820
μ [Debye]			3.91221

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1215.28026035	Eh
Final Single Point Energy	-1215.30591923
Nuclear Repulsion	2434.39750037	Eh
Dispersion correction	-0.025658880	Eh

Report data

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