oxpoconazole_CONF377_gas

Title:	oxpoconazole_CONF377_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/212288
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_CONF377_gas
Cl	-6.025561	1.908431	-2.074013
O	3.071432	1.494842	-0.117348
O	1.136277	-1.274992	2.245997
N	2.285973	-0.560451	0.422939
N	1.613341	-2.803068	0.637966
N	2.248616	-4.850624	0.122014
C	2.556037	0.790298	0.987299
C	2.646465	-0.610308	-1.012899
C	2.629020	0.892899	-1.299416
C	1.319161	1.509399	1.546930
C	3.644810	0.724025	2.048977
C	4.054612	-1.153802	-1.251649
C	1.628693	-1.311669	-1.902501
C	0.069312	1.515381	0.677485
C	1.653829	-1.482188	1.176082
C	-1.132468	2.097824	1.424572
C	-2.375536	2.072543	0.582775
C	0.466098	-3.527166	0.427811
C	2.654253	-3.666059	0.462248
C	-2.719216	3.148367	-0.228778
C	-3.189054	0.943983	0.551804
C	0.885541	-4.775724	0.085715
C	-3.836803	3.107672	-1.047619
C	-4.310229	0.883494	-0.259891
C	-4.627261	1.970365	-1.058618
H	3.310177	1.163390	-2.107914
H	1.620857	1.219587	-1.583639
H	1.634994	2.541874	1.725971
H	1.075984	1.090273	2.521668
H	3.307434	0.164369	2.919146
H	3.907505	1.729792	2.377308
H	4.543624	0.251342	1.654155
H	4.328099	-1.015690	-2.298701
H	4.126561	-2.218643	-1.047310
H	4.794017	-0.631254	-0.645166
H	1.808788	-1.013883	-2.937192
H	1.697839	-2.396389	-1.868467
H	0.608386	-1.018415	-1.651798
H	0.231521	2.100569	-0.230879
H	-0.186354	0.502830	0.353587
H	-0.909843	3.122763	1.733803
H	-1.293556	1.526195	2.342411
H	-0.512749	-3.090679	0.524847
H	3.677009	-3.378241	0.645624
H	-2.106159	4.041852	-0.220780
H	-2.946820	0.094407	1.179698
H	0.279496	-5.626283	-0.181571
H	-4.093392	3.954551	-1.668954
H	-4.935418	0.001299	-0.268311

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	1.729192
O2	C7	1.407927
O2	C9	1.398338
O3	C15	1.206445
N4	C7	1.488610
N4	C8	1.481240
N4	C15	1.347750
N5	C15	1.426861
N5	C18	1.372825
N5	C19	1.363498
N6	C22	1.365614
N6	C19	1.297496
C7	C10	1.536280
C7	C11	1.522163
C8	C9	1.530368
C8	C12	1.528157
C8	C13	1.522878
C9	H27	1.097224
C9	H26	1.091242
C10	C14	1.522528
C10	H28	1.094445
C10	H29	1.088538
C11	H31	1.090127
C11	H32	1.089578
C11	H30	1.088224
C12	H33	1.090957
C12	H35	1.089770
C12	H34	1.086654
C13	H36	1.091648
C13	H38	1.090815
C13	H37	1.087454
C14	C16	1.530246
C14	H40	1.093405
C14	H39	1.092649
C16	C17	1.501492
C16	H41	1.093474
C16	H42	1.093223
C17	C21	1.391553
C17	C20	1.390731
C18	C22	1.360830
C18	H43	1.076140
C19	H44	1.078191
C20	C23	1.386058
C20	H45	1.083614
C21	C24	1.385475
C21	H46	1.083839
C22	H47	1.078046
C23	C25	1.385068
C23	H48	1.081249
C24	C25	1.385555
C24	H49	1.081296

Total SCF energy

	Value	Units
Total Energy	-1513.49241432	Eh
Nuclear Repulsion	2393.02219103	Eh
Electronic Energy	-3906.51460535	Eh
One Electron Energy	-6822.55050223	Eh
Two Electron Energy	2916.03589688	Eh
Potential Energy	-3021.69206300	Eh
Kinetic Energy	1508.19964868	Eh
Virial Ratio	2.00350933
Dispersion correction	-0.028676701	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	31.36191	-30.62775	0.73416
y	0.50431	0.61657	1.12089
z	3.93364	-4.46468	-0.53104
μ [Debye]			3.66352

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1513.49241432	Eh
Final Single Point Energy	-1513.52109102
Nuclear Repulsion	2393.02219103	Eh
Dispersion correction	-0.028676701	Eh

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