oxpoconazole_CONF384_gas

Title:	oxpoconazole_CONF384_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/212280
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_CONF384_gas
Cl	-6.099798	1.871445	-1.969034
O	3.006960	1.529834	-0.226277
O	1.326683	-1.260451	2.301520
N	2.313655	-0.537399	0.391068
N	1.709716	-2.795473	0.676167
N	0.786972	-4.718237	0.117225
C	2.560793	0.834020	0.913912
C	2.628763	-0.612037	-1.053256
C	2.548927	0.881045	-1.377226
C	1.320386	1.519798	1.505265
C	3.693863	0.835946	1.930564
C	4.047653	-1.114766	-1.317462
C	1.612313	-1.371605	-1.895650
C	0.047229	1.482767	0.671060
C	1.768937	-1.467841	1.198453
C	-1.149213	2.035209	1.449300
C	-2.406697	2.012557	0.628973
C	2.742334	-3.669317	0.437219
C	0.557195	-3.496994	0.491955
C	-2.778636	3.105149	-0.147196
C	-3.206205	0.874653	0.581662
C	2.145311	-4.843712	0.090738
C	-3.909681	3.071726	-0.947477
C	-4.340364	0.820991	-0.212498
C	-4.685290	1.924522	-0.976077
H	3.193290	1.153388	-2.214965
H	1.521050	1.164739	-1.636030
H	1.608591	2.562830	1.668091
H	1.118246	1.101220	2.489537
H	4.590990	0.380154	1.512616
H	3.414190	0.295965	2.832762
H	3.935986	1.860737	2.212978
H	4.786702	-0.542586	-0.757257
H	4.282985	-1.011860	-2.377761
H	4.160462	-2.166753	-1.069968
H	1.727601	-2.451973	-1.843090
H	0.589112	-1.111988	-1.621488
H	1.749836	-1.088867	-2.941192
H	0.167624	2.067103	-0.244225
H	-0.187114	0.460979	0.359103
H	-0.933358	3.057088	1.773261
H	-1.286148	1.445522	2.359572
H	3.773318	-3.403349	0.587392
H	-0.413186	-3.046425	0.633006
H	-2.177273	4.006336	-0.125428
H	-2.943407	0.011642	1.182363
H	2.623591	-5.776267	-0.162692
H	-4.188037	3.931730	-1.540803
H	-4.953707	-0.069235	-0.234420

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	1.729050
O2	C7	1.408280
O2	C9	1.398358
O3	C15	1.206381
N4	C7	1.488366
N4	C8	1.480181
N4	C15	1.346963
N5	C15	1.427899
N5	C18	1.373681
N5	C19	1.361753
N6	C22	1.364379
N6	C19	1.297942
C7	C10	1.535773
C7	C11	1.522312
C8	C9	1.529910
C8	C12	1.528329
C8	C13	1.523070
C9	H27	1.097266
C9	H26	1.091412
C10	C14	1.522563
C10	H28	1.094299
C10	H29	1.088513
C11	H32	1.090219
C11	H30	1.089616
C11	H31	1.088006
C12	H34	1.090965
C12	H33	1.089685
C12	H35	1.086580
C13	H38	1.091793
C13	H37	1.090645
C13	H36	1.087772
C14	C16	1.530465
C14	H40	1.093748
C14	H39	1.092561
C16	C17	1.501571
C16	H41	1.093518
C16	H42	1.093196
C17	C21	1.391502
C17	C20	1.390875
C18	C22	1.362237
C18	H43	1.075276
C19	H44	1.079142
C20	C23	1.385940
C20	H45	1.083628
C21	C24	1.385600
C21	H46	1.083832
C22	H47	1.078257
C23	C25	1.385086
C23	H48	1.081261
C24	C25	1.385571
C24	H49	1.081283

Total SCF energy

	Value	Units
Total Energy	-1513.49228984	Eh
Nuclear Repulsion	2391.65745779	Eh
Electronic Energy	-3905.14974764	Eh
One Electron Energy	-6819.85199777	Eh
Two Electron Energy	2914.70225013	Eh
Potential Energy	-3021.69093429	Eh
Kinetic Energy	1508.19864445	Eh
Virial Ratio	2.00350991
Dispersion correction	-0.028654737	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	33.68763	-32.12450	1.56313
y	0.41752	0.61420	1.03172
z	3.20429	-3.74712	-0.54284
μ [Debye]			4.95650

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1513.49228984	Eh
Final Single Point Energy	-1513.52094458
Nuclear Repulsion	2391.65745779	Eh
Dispersion correction	-0.028654737	Eh

Report data

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