oxpoconazole_CONF25_gas

Title:	oxpoconazole_CONF25_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/212331
Program:	Orca 4.2.1 - RELEASE
Author:	Pla Terrada, Paula
Formula:	C19H24ClN3O2
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

49
oxpoconazole_CONF25_gas
Cl	-5.192108	-0.922358	-0.360072
O	3.146343	1.557285	0.678037
O	2.069480	-1.836065	-1.915932
N	2.549729	-0.448362	-0.176924
N	0.583977	-1.730093	-0.199581
N	-0.744352	-2.750075	1.236634
C	2.070016	0.651911	0.718592
C	3.931091	-0.175050	-0.624158
C	4.321116	0.826053	0.459383
C	0.845776	1.351057	0.135399
C	1.852307	0.202918	2.163399
C	4.806541	-1.418470	-0.572097
C	3.996152	0.493821	-1.998504
C	0.376598	2.574475	0.912581
C	1.788137	-1.340076	-0.854185
C	-0.859647	3.210504	0.265951
C	-1.991496	2.232495	0.102287
C	-0.664767	-1.763601	-0.775286
C	0.470949	-2.363546	1.005059
C	-2.610709	1.669281	1.215405
C	-2.408816	1.814650	-1.156013
C	-1.467963	-2.367456	0.140433
C	-3.596937	0.706950	1.083669
C	-3.401115	0.857570	-1.309606
C	-3.983762	0.302738	-0.184247
H	4.662112	0.312310	1.369871
H	5.108336	1.509392	0.139051
H	0.020762	0.640577	0.091316
H	1.073346	1.637212	-0.896749
H	2.629748	-0.488190	2.489416
H	0.887602	-0.278383	2.306767
H	1.887460	1.073149	2.817980
H	4.551544	-2.128636	-1.355251
H	4.719066	-1.920881	0.392231
H	5.851815	-1.136575	-0.709353
H	3.630227	-0.162294	-2.783054
H	3.416463	1.417152	-2.018315
H	5.031909	0.748603	-2.230150
H	0.130701	2.292270	1.939649
H	1.171629	3.319675	0.976399
H	-0.588532	3.620626	-0.710311
H	-1.181771	4.059453	0.874733
H	-0.861004	-1.342146	-1.745471
H	1.323932	-2.535231	1.642500
H	-2.312165	1.977064	2.210754
H	-1.947242	2.238528	-2.039904
H	-2.529347	-2.544306	0.071146
H	-4.057449	0.269589	1.958551
H	-3.712828	0.543285	-2.296329

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
Cl1	C25	1.729704
O2	C7	1.407063
O2	C9	1.400929
O3	C15	1.205183
N4	C7	1.497556
N4	C8	1.477457
N4	C15	1.354200
N5	C15	1.424999
N5	C18	1.375471
N5	C19	1.365722
N6	C22	1.368089
N6	C19	1.296144
C7	C11	1.528548
C7	C10	1.525675
C8	C13	1.529852
C8	C9	1.525906
C8	C12	1.521583
C9	H26	1.099636
C9	H27	1.090541
C10	C14	1.523447
C10	H29	1.094990
C10	H28	1.089667
C11	H30	1.090106
C11	H32	1.089502
C11	H31	1.087594
C12	H35	1.091284
C12	H34	1.090870
C12	H33	1.087515
C13	H38	1.091497
C13	H37	1.090400
C13	H36	1.086235
C14	C16	1.533286
C14	H39	1.093149
C14	H40	1.091545
C16	C17	1.504782
C16	H42	1.093203
C16	H41	1.093065
C17	C20	1.392719
C17	C21	1.389989
C18	C22	1.359524
C18	H43	1.075822
C19	H44	1.078604
C20	C23	1.384226
C20	H45	1.083780
C21	C24	1.387173
C21	H46	1.083507
C22	H47	1.078245
C23	C25	1.385869
C23	H48	1.081099
C24	C25	1.383383
C24	H49	1.081463

Total SCF energy

	Value	Units
Total Energy	-1513.49176279	Eh
Nuclear Repulsion	2507.46329280	Eh
Electronic Energy	-4020.95505560	Eh
One Electron Energy	-7051.94491538	Eh
Two Electron Energy	3030.98985979	Eh
Potential Energy	-3021.68842524	Eh
Kinetic Energy	1508.19666245	Eh
Virial Ratio	2.00351088
Dispersion correction	-0.032176583	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	33.96160	-32.55190	1.40970
y	13.71066	-12.09456	1.61610
z	3.35408	-3.06948	0.28460
μ [Debye]			5.49877

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1513.49176279	Eh
Final Single Point Energy	-1513.52393938
Nuclear Repulsion	2507.4632928	Eh
Dispersion correction	-0.032176583	Eh

Report data

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