isopyrazam_syn_CONF24_gas

Title:	isopyrazam_syn_CONF24_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/422335
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_CONF24_gas
F	2.516194	0.010663	-2.738240
F	3.115893	-1.885854	-1.852779
O	0.876219	-0.376596	1.792518
N	0.520086	-0.457566	-0.445997
N	4.630523	1.053110	0.891236
N	4.764404	0.593497	-0.342313
C	-3.407289	1.194860	0.761155
C	-1.983681	0.725413	1.145347
C	-4.030418	-0.203439	0.983491
C	-2.237055	0.174055	2.568961
C	-3.645405	-0.459822	2.459067
C	-1.838669	-0.470725	0.244402
C	-3.109348	-1.048785	0.146340
C	-3.584515	1.816116	-0.621507
C	-0.774181	-1.023295	-0.440046
C	-3.335620	-2.170800	-0.619700
C	-2.754444	3.089459	-0.756701
C	-5.055543	2.112915	-0.898404
C	-1.001078	-2.157296	-1.226652
C	-2.261206	-2.719978	-1.318154
C	1.280846	-0.247957	0.655991
C	2.677004	0.189216	0.413592
C	3.597923	0.067453	-0.653270
C	3.405949	0.830304	1.388823
C	3.485937	-0.588113	-1.979970
C	5.728518	1.741701	1.521683
H	-3.785919	1.906625	1.507315
H	-1.185633	1.462372	1.094989
H	-5.093470	-0.319478	0.773649
H	-2.226566	0.992420	3.291266
H	-1.465771	-0.532141	2.864409
H	-3.652350	-1.522168	2.702945
H	-4.358720	0.030577	3.124460
H	-3.236716	1.104230	-1.377216
H	-4.323665	-2.607091	-0.697745
H	-1.686997	2.894625	-0.650645
H	-2.903706	3.553424	-1.733008
H	-3.034730	3.825031	0.001439
H	-5.665449	1.209267	-0.883705
H	-5.465889	2.801999	-0.156042
H	-5.184992	2.574116	-1.878746
H	-0.170980	-2.595914	-1.767246
H	-2.409015	-3.593112	-1.939988
H	0.935875	-0.317856	-1.350868
H	3.115449	1.124161	2.383941
H	4.427752	-0.532089	-2.528735
H	5.534800	1.821779	2.588237
H	6.646394	1.179287	1.368604
H	5.849336	2.741053	1.105163

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	1.368907
F2	C25	1.355449
O3	C21	1.213245
N4	C21	1.355385
N4	C15	1.412520
N4	H44	1.005580
N5	N6	1.323182
N5	C24	1.340454
N5	C26	1.441254
N6	C23	1.316850
C7	C14	1.526146
C7	H27	1.098510
C7	C9	1.546921
C7	C8	1.547464
C8	C12	1.504485
C8	C10	1.547537
C8	H28	1.087440
C9	C11	1.546380
C9	C13	1.504594
C9	H29	1.089761
C10	H30	1.091584
C10	C11	1.548330
C10	H31	1.086684
C11	H33	1.091814
C11	H32	1.090002
C12	C15	1.380919
C12	C13	1.399427
C13	C16	1.377292
C14	C17	1.526007
C14	C18	1.526003
C14	H34	1.094916
C15	C19	1.398638
C16	H35	1.082901
C16	C20	1.394202
C17	H38	1.092887
C17	H37	1.091200
C17	H36	1.090253
C18	H41	1.091116
C18	H39	1.090312
C18	H40	1.092850
C19	H42	1.083370
C19	C20	1.383079
C20	H43	1.082076
C21	C22	1.482948
C22	C23	1.414607
C22	C24	1.376020
C23	C25	1.484062
C24	H45	1.077498
C25	H46	1.091466
C26	H49	1.089399
C26	H47	1.086957
C26	H48	1.087308

Total SCF energy

	Value	Units
Total Energy	-1215.27923200	Eh
Nuclear Repulsion	2419.37041145	Eh
Electronic Energy	-3634.64964345	Eh
One Electron Energy	-6467.20223880	Eh
Two Electron Energy	2832.55259535	Eh
Potential Energy	-2425.49496673	Eh
Kinetic Energy	1210.21573473	Eh
Virial Ratio	2.00418396
Dispersion correction	-0.025673897	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-32.89798	33.99245	1.09447
y	17.73492	-16.70564	1.02927
z	11.85060	-11.57996	0.27064
μ [Debye]			3.88032

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1215.279232	Eh
Final Single Point Energy	-1215.3049059
Nuclear Repulsion	2419.37041145	Eh
Dispersion correction	-0.025673897	Eh

Report data

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