oxpoconazole_CONF131_gas

Title:	oxpoconazole_CONF131_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/435890
Program:	Orca 4.2.1 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C19H24ClN3O2
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

49
oxpoconazole_CONF131_gas
Cl	-5.796122	0.292242	1.067416
O	3.079667	1.632191	0.636761
O	0.322111	-1.361152	1.279081
N	2.065362	-0.336965	0.241110
N	1.181286	-2.362202	-0.563893
N	1.104661	-4.429859	-1.324756
C	1.967757	0.893637	1.075222
C	3.394887	-0.417708	-0.412430
C	4.094344	0.715627	0.352169
C	0.708463	1.702095	0.779973
C	2.090616	0.610542	2.573605
C	4.122454	-1.735047	-0.175630
C	3.369188	-0.074571	-1.900990
C	0.483557	2.043465	-0.685180
C	1.150787	-1.316710	0.404699
C	-0.750121	2.925852	-0.896720
C	-2.024619	2.289064	-0.415693
C	0.979758	-2.272429	-1.920971
C	1.216870	-3.691093	-0.264229
C	-2.554528	1.179606	-1.069317
C	-2.692005	2.763468	0.707286
C	0.939595	-3.559032	-2.363360
C	-3.708835	0.560248	-0.621890
C	-3.850571	2.158296	1.170784
C	-4.352817	1.056202	0.501081
H	4.573145	0.333170	1.264100
H	4.860607	1.207763	-0.247346
H	0.784501	2.627028	1.361302
H	-0.153737	1.166529	1.178996
H	2.235269	1.556209	3.096316
H	2.942094	-0.031976	2.800284
H	1.200380	0.131557	2.968322
H	4.068472	-2.040214	0.870278
H	5.177306	-1.608714	-0.426471
H	3.745322	-2.546474	-0.794725
H	2.935384	-0.870967	-2.499360
H	2.819504	0.847160	-2.089346
H	4.390590	0.066919	-2.257431
H	1.355689	2.562606	-1.087876
H	0.368328	1.126889	-1.271236
H	-0.835836	3.160953	-1.961040
H	-0.602763	3.881319	-0.386375
H	0.831549	-1.331565	-2.420116
H	1.344625	-4.043075	0.747525
H	-2.058916	0.786501	-1.949451
H	-2.302660	3.625005	1.236390
H	0.790081	-3.904195	-3.373885
H	-4.105384	-0.301613	-1.140318
H	-4.356599	2.540893	2.046345

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	1.728438
O2	C7	1.405010
O2	C9	1.396657
O3	C15	1.205497
N4	C15	1.350226
N4	C8	1.483668
N4	C7	1.489849
N5	C19	1.362724
N5	C15	1.425536
N5	C18	1.374894
N6	C19	1.297337
N6	C22	1.365388
C7	C11	1.529833
C7	C10	1.525319
C8	C13	1.527814
C8	C12	1.523421
C8	C9	1.535676
C9	H27	1.090310
C9	H26	1.098700
C10	H28	1.095092
C10	C14	1.521115
C10	H29	1.090614
C11	H31	1.090517
C11	H30	1.090155
C11	H32	1.085241
C12	H33	1.090855
C12	H34	1.091602
C12	H35	1.088081
C13	H36	1.086499
C13	H37	1.089596
C13	H38	1.091023
C14	C16	1.531443
C14	H40	1.094007
C14	H39	1.091918
C16	H42	1.093199
C16	H41	1.093342
C16	C17	1.503739
C17	C20	1.392453
C17	C21	1.389800
C18	H43	1.075331
C18	C22	1.361128
C19	H44	1.078823
C20	C23	1.384276
C20	H45	1.083881
C21	H46	1.083414
C21	C24	1.386845
C22	H47	1.078264
C23	H48	1.081121
C23	C25	1.386271
C24	H49	1.081227
C24	C25	1.383967

Total SCF energy

	Value	Units
Total Energy	-1513.49202967	Eh
Nuclear Repulsion	2446.33629279	Eh
Electronic Energy	-3959.82832246	Eh
One Electron Energy	-6929.58403859	Eh
Two Electron Energy	2969.75571612	Eh
Potential Energy	-3021.69606287	Eh
Kinetic Energy	1508.20403319	Eh
Virial Ratio	2.00350615
Dispersion correction	-0.029846655	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	36.28723	-34.41740	1.86983
y	8.31931	-6.85117	1.46814
z	-5.66079	5.25454	-0.40624
μ [Debye]			6.13029

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1513.49202967	Eh
Final Single Point Energy	-1513.52187633
Nuclear Repulsion	2446.33629279	Eh
Dispersion correction	-0.029846655	Eh

Report data

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