oxpoconazole_CONF64_gas

Title:	oxpoconazole_CONF64_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/435838
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_CONF64_gas
Cl	-3.567375	2.857587	-3.359434
O	1.744496	1.263709	0.418804
O	2.390159	-2.820361	-1.081536
N	1.606198	-0.903772	-0.151350
N	1.742291	-2.901433	1.090763
N	2.248880	-4.205594	2.794502
C	1.417869	0.028792	1.000745
C	1.672487	-0.138407	-1.418823
C	1.266794	1.243210	-0.899323
C	-0.048963	0.035344	1.463660
C	2.384079	-0.182282	2.153001
C	3.092620	-0.071434	-1.983071
C	0.679707	-0.647187	-2.453969
C	-0.436385	1.246564	2.309401
C	1.944925	-2.207997	-0.142879
C	-1.947712	1.510029	2.280916
C	-2.421324	1.863757	0.898118
C	0.556984	-3.207346	1.714508
C	2.720745	-3.557585	1.773550
C	-2.082241	3.089289	0.329381
C	-3.141172	0.963466	0.120236
C	0.899361	-4.006608	2.762896
C	-2.434074	3.405005	-0.972108
C	-3.499655	1.258864	-1.187211
C	-3.137838	2.480341	-1.728916
H	1.741960	2.050883	-1.456370
H	0.179380	1.393437	-0.946244
H	-0.245409	-0.871819	2.034286
H	-0.690072	-0.018899	0.580065
H	2.112064	-1.029097	2.778269
H	2.370951	0.706623	2.783966
H	3.404126	-0.316590	1.793696
H	3.453130	-1.044721	-2.301994
H	3.786285	0.333843	-1.245536
H	3.105149	0.590320	-2.850809
H	0.964849	-1.619287	-2.849595
H	-0.323209	-0.721773	-2.030818
H	0.632236	0.051670	-3.290965
H	-0.118879	1.102126	3.345068
H	0.079853	2.139020	1.951344
H	-2.179912	2.323475	2.972676
H	-2.488077	0.632881	2.646389
H	-0.396073	-2.887019	1.332913
H	3.756878	-3.502600	1.477550
H	-1.526377	3.814843	0.911677
H	-3.427230	0.005521	0.538247
H	0.242147	-4.460870	3.487083
H	-2.163666	4.362138	-1.396514
H	-4.055718	0.543879	-1.777855

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	1.727833
O2	C9	1.402169
O2	C7	1.403695
O3	C15	1.205944
N4	C15	1.347520
N4	C7	1.494144
N4	C8	1.482115
N5	C18	1.373897
N5	C19	1.361656
N5	C15	1.429611
N6	C19	1.298043
N6	C22	1.364476
C7	C11	1.518489
C7	C10	1.538158
C8	C12	1.529588
C8	C9	1.530795
C8	C13	1.521840
C9	H26	1.090147
C9	H27	1.098744
C10	H28	1.089564
C10	C14	1.527229
C10	H29	1.093025
C11	H32	1.089786
C11	H31	1.090157
C11	H30	1.087220
C12	H34	1.090586
C12	H35	1.091350
C12	H33	1.085802
C13	H36	1.087568
C13	H38	1.091429
C13	H37	1.091082
C14	H39	1.092831
C14	C16	1.534384
C14	H40	1.091414
C16	H41	1.092769
C16	C17	1.503849
C16	H42	1.093139
C17	C20	1.392971
C17	C21	1.390613
C18	C22	1.362042
C18	H43	1.075426
C19	H44	1.078986
C20	H45	1.083735
C20	C23	1.384679
C21	C24	1.387511
C21	H46	1.083615
C22	H47	1.078300
C23	H48	1.081362
C23	C25	1.386739
C24	C25	1.384327
C24	H49	1.081328

Total SCF energy

	Value	Units
Total Energy	-1513.49169374	Eh
Nuclear Repulsion	2467.09954545	Eh
Electronic Energy	-3980.59123919	Eh
One Electron Energy	-6970.63401109	Eh
Two Electron Energy	2990.04277190	Eh
Potential Energy	-3021.68979044	Eh
Kinetic Energy	1508.19809669	Eh
Virial Ratio	2.00350988
Dispersion correction	-0.030826430	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	12.81153	-13.58017	-0.76864
y	-0.84539	2.39898	1.55359
z	12.27891	-12.08069	0.19821
μ [Debye]			4.43451

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1513.49169374	Eh
Final Single Point Energy	-1513.52252017
Nuclear Repulsion	2467.09954545	Eh
Dispersion correction	-0.030826430	Eh

Report data

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