isopyrazam_syn_CONF23_gas

Title:	isopyrazam_syn_CONF23_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/422336
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_CONF23_gas
F	2.489309	0.229177	-2.730902
F	3.100668	-1.741432	-2.037112
O	0.889364	-0.585228	1.762249
N	0.522711	-0.487465	-0.473526
N	4.630525	0.938658	0.959844
N	4.754109	0.594334	-0.312283
C	-3.376486	1.116170	0.867226
C	-1.956848	0.605167	1.209906
C	-4.015066	-0.286876	0.996523
C	-2.209983	-0.038931	2.594020
C	-3.625097	-0.650234	2.448042
C	-1.831042	-0.527222	0.227713
C	-3.108656	-1.082606	0.097119
C	-3.554749	1.832148	-0.468721
C	-0.776773	-1.040859	-0.500992
C	-3.351338	-2.145486	-0.744454
C	-2.693407	3.090385	-0.531438
C	-5.021180	2.184124	-0.702513
C	-1.020200	-2.113496	-1.364732
C	-2.286983	-2.655174	-1.487055
C	1.287779	-0.362789	0.637968
C	2.680785	0.099992	0.425875
C	3.589045	0.088048	-0.658794
C	3.414874	0.654704	1.448586
C	3.467058	-0.436247	-2.041329
C	5.738972	1.539862	1.660732
H	-3.741764	1.779816	1.662684
H	-1.150336	1.334679	1.204629
H	-5.080479	-0.375129	0.785237
H	-2.189681	0.729240	3.369304
H	-1.444425	-0.770452	2.838438
H	-3.640835	-1.727162	2.615436
H	-4.329846	-0.201855	3.151030
H	-3.235428	1.163948	-1.275281
H	-4.344552	-2.564708	-0.846702
H	-1.629619	2.860305	-0.467902
H	-2.853113	3.628940	-1.466941
H	-2.934980	3.774764	0.285660
H	-5.654834	1.297615	-0.740206
H	-5.402949	2.831055	0.091215
H	-5.151330	2.714529	-1.647075
H	-0.198251	-2.520425	-1.941248
H	-2.448318	-3.480429	-2.168089
H	0.928468	-0.268674	-1.367141
H	3.132866	0.851169	2.470046
H	4.404060	-0.325090	-2.589823
H	6.576159	1.601529	0.973239
H	5.483870	2.542129	2.001190
H	6.026620	0.933629	2.518047

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	1.369048
F2	C25	1.355643
O3	C21	1.213351
N4	C21	1.355099
N4	C15	1.412678
N4	H44	1.005513
N5	N6	1.323684
N5	C24	1.340636
N5	C26	1.442687
N6	C23	1.316727
C7	C14	1.526157
C7	H27	1.098457
C7	C9	1.546945
C7	C8	1.547232
C8	C12	1.504272
C8	C10	1.547485
C8	H28	1.087510
C9	C11	1.546290
C9	C13	1.504557
C9	H29	1.089741
C10	H30	1.091588
C10	C11	1.548402
C10	H31	1.086712
C11	H33	1.091745
C11	H32	1.089974
C12	C15	1.380694
C12	C13	1.399215
C13	C16	1.377263
C14	C17	1.526107
C14	C18	1.526095
C14	H34	1.094987
C15	C19	1.398518
C16	H35	1.082902
C16	C20	1.394306
C17	H38	1.092878
C17	H37	1.091198
C17	H36	1.090238
C18	H41	1.091085
C18	H39	1.090338
C18	H40	1.092827
C19	H42	1.083311
C19	C20	1.383155
C20	H43	1.082073
C21	C22	1.483110
C22	C24	1.375692
C22	C23	1.414774
C23	C25	1.483634
C24	H45	1.077733
C25	H46	1.091409
C26	H48	1.088819
C26	H49	1.088691
C26	H47	1.085049

Total SCF energy

	Value	Units
Total Energy	-1215.27874405	Eh
Nuclear Repulsion	2420.48622741	Eh
Electronic Energy	-3635.76497146	Eh
One Electron Energy	-6469.44432955	Eh
Two Electron Energy	2833.67935809	Eh
Potential Energy	-2425.49729622	Eh
Kinetic Energy	1210.21855217	Eh
Virial Ratio	2.00418122
Dispersion correction	-0.025711465	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-32.53982	33.63817	1.09834
y	16.72859	-15.73643	0.99216
z	13.37142	-13.02846	0.34296
μ [Debye]			3.86182

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1215.27874405	Eh
Final Single Point Energy	-1215.30445551
Nuclear Repulsion	2420.48622741	Eh
Dispersion correction	-0.025711465	Eh

Report data

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