isopyrazam_syn_CONF21_gas

Title:	isopyrazam_syn_CONF21_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/422337
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_CONF21_gas
F	1.700333	1.894842	-1.800388
F	2.456233	0.037692	-2.655984
O	0.901133	-0.737165	1.851803
N	0.555898	-0.776480	-0.391169
N	4.704571	0.582795	0.990354
N	4.527951	1.026553	-0.243982
C	-3.272828	1.073565	0.780778
C	-1.878846	0.534124	1.178176
C	-3.971072	-0.286415	1.017369
C	-2.166332	0.013007	2.606669
C	-3.605875	-0.546569	2.497507
C	-1.794592	-0.677909	0.290832
C	-3.092814	-1.189049	0.193721
C	-3.409976	1.683469	-0.611796
C	-0.757235	-1.288118	-0.387411
C	-3.376480	-2.303101	-0.565420
C	-2.463509	2.867697	-0.786324
C	-4.851071	2.112316	-0.872530
C	-1.042743	-2.412483	-1.168479
C	-2.330550	-2.909644	-1.258776
C	1.290217	-0.524208	0.722587
C	2.645451	0.029255	0.498340
C	3.292884	0.701479	-0.564367
C	3.608307	-0.011267	1.481330
C	2.809334	1.125216	-1.902174
C	5.972093	0.783541	1.646153
H	-3.614836	1.815290	1.515428
H	-1.045846	1.230964	1.122309
H	-5.037816	-0.347633	0.803058
H	-2.114543	0.837442	3.320057
H	-1.435020	-0.730149	2.913213
H	-3.669754	-1.604468	2.752538
H	-4.294544	-0.012410	3.155136
H	-3.142759	0.927967	-1.357934
H	-4.385757	-2.687416	-0.644050
H	-1.417054	2.567746	-0.723119
H	-2.604632	3.340795	-1.759472
H	-2.639013	3.630629	-0.023556
H	-5.544337	1.271906	-0.824420
H	-5.179847	2.855429	-0.141805
H	-4.953850	2.559883	-1.862320
H	-0.240910	-2.898317	-1.711437
H	-2.522226	-3.775818	-1.878415
H	1.026845	-0.774828	-1.280450
H	3.560505	-0.423989	2.475556
H	3.582059	1.673837	-2.443687
H	6.768848	0.306588	1.079515
H	6.186128	1.846523	1.735506
H	5.931327	0.344975	2.639180

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	1.353724
F2	C25	1.369532
O3	C21	1.213205
N4	H44	1.006287
N4	C15	1.409293
N4	C21	1.357688
N5	N6	1.323518
N5	C26	1.441174
N5	C24	1.340060
N6	C23	1.316704
C7	C14	1.526452
C7	H27	1.098561
C7	C9	1.546954
C7	C8	1.546644
C8	C12	1.504494
C8	C10	1.547515
C8	H28	1.087472
C9	C11	1.546563
C9	C13	1.504819
C9	H29	1.089780
C10	H30	1.091466
C10	C11	1.548330
C10	H31	1.086769
C11	H33	1.091818
C11	H32	1.090079
C12	C15	1.381477
C12	C13	1.398598
C13	C16	1.377633
C14	C17	1.525993
C14	C18	1.525990
C14	H34	1.094948
C15	C19	1.398492
C16	H35	1.082830
C16	C20	1.393774
C17	H38	1.093015
C17	H37	1.091217
C17	H36	1.090428
C18	H41	1.091130
C18	H39	1.090514
C18	H40	1.092826
C19	H42	1.083409
C19	C20	1.383391
C20	H43	1.082104
C21	C22	1.480968
C22	C24	1.376591
C22	C23	1.414355
C23	C25	1.484285
C24	H45	1.077548
C25	H46	1.091478
C26	H47	1.087833
C26	H49	1.086326
C26	H48	1.087992

Total SCF energy

	Value	Units
Total Energy	-1215.27985386	Eh
Nuclear Repulsion	2441.29096451	Eh
Electronic Energy	-3656.57081836	Eh
One Electron Energy	-6511.15920666	Eh
Two Electron Energy	2854.58838829	Eh
Potential Energy	-2425.49780162	Eh
Kinetic Energy	1210.21794777	Eh
Virial Ratio	2.00418264
Dispersion correction	-0.025888812	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-27.95514	29.41069	1.45556
y	7.55436	-7.35866	0.19570
z	11.56555	-11.25342	0.31213
μ [Debye]			3.81639

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1215.27985386	Eh
Final Single Point Energy	-1215.30574267
Nuclear Repulsion	2441.29096451	Eh
Dispersion correction	-0.025888812	Eh

Report data

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