oxpoconazole_CONF67_gas

Title:	oxpoconazole_CONF67_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/212243
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_CONF67_gas
Cl	-3.779225	2.916960	-3.272739
O	1.789309	1.264292	0.380772
O	2.431525	-2.845599	-1.050061
N	1.642145	-0.910494	-0.163706
N	1.731228	-2.893834	1.106351
N	2.185557	-4.193162	2.828655
C	1.443291	0.038837	0.972637
C	1.754869	-0.162171	-1.437846
C	1.342175	1.227542	-0.947879
C	-0.029379	0.068226	1.413246
C	2.391487	-0.168020	2.140974
C	3.193306	-0.110268	-1.955683
C	0.794663	-0.678459	-2.499631
C	-0.400291	1.275423	2.270477
C	1.969181	-2.217656	-0.130185
C	-1.912083	1.531493	2.282500
C	-2.431520	1.888786	0.916954
C	0.528690	-3.186528	1.703013
C	2.687128	-3.555609	1.815537
C	-2.091982	3.105971	0.330462
C	-3.209111	1.005252	0.176711
C	0.838700	-3.982448	2.763748
C	-2.503118	3.431115	-0.951068
C	-3.629066	1.310989	-1.109925
C	-3.268969	2.524966	-1.669061
H	1.833544	2.025656	-1.504654
H	0.256614	1.380699	-1.021834
H	-0.254058	-0.841329	1.969488
H	-0.660160	0.040895	0.520590
H	2.099254	-1.001507	2.775092
H	2.385050	0.730213	2.758435
H	3.413688	-0.323310	1.796392
H	3.863770	0.308582	-1.204389
H	3.236599	0.533228	-2.836101
H	3.560800	-1.090906	-2.242641
H	1.094155	-1.651644	-2.881683
H	-0.220293	-0.754854	-2.106900
H	0.770972	0.016067	-3.341205
H	-0.056651	1.129182	3.297600
H	0.104819	2.170240	1.902164
H	-2.129062	2.341218	2.983741
H	-2.437684	0.650677	2.660645
H	-0.412373	-2.859958	1.297569
H	3.730601	-3.511849	1.544414
H	-1.491067	3.818308	0.883646
H	-3.494870	0.053718	0.609160
H	0.160926	-4.426718	3.475004
H	-2.232989	4.382096	-1.389232
H	-4.231985	0.610215	-1.670821

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	1.727948
O2	C7	1.404198
O2	C9	1.402353
O3	C15	1.205921
N4	C7	1.494004
N4	C8	1.481933
N4	C15	1.347868
N5	C15	1.429286
N5	C18	1.373963
N5	C19	1.361850
N6	C22	1.364785
N6	C19	1.297866
C7	C10	1.537451
C7	C11	1.518841
C8	C9	1.530257
C8	C12	1.529690
C8	C13	1.521820
C9	H27	1.098803
C9	H26	1.090150
C10	C14	1.526350
C10	H29	1.093374
C10	H28	1.089576
C11	H31	1.090010
C11	H32	1.089838
C11	H30	1.087293
C12	H34	1.091374
C12	H33	1.090596
C12	H35	1.085840
C13	H38	1.091409
C13	H37	1.090967
C13	H36	1.087542
C14	C16	1.533373
C14	H39	1.092912
C14	H40	1.091553
C16	C17	1.504057
C16	H42	1.093200
C16	H41	1.092920
C17	C20	1.393125
C17	C21	1.390410
C18	C22	1.361893
C18	H43	1.075468
C19	H44	1.079008
C20	C23	1.384583
C20	H45	1.083760
C21	C24	1.387541
C21	H46	1.083553
C22	H47	1.078257
C23	C25	1.386776
C23	H48	1.081352
C24	C25	1.384212
C24	H49	1.081295

Total SCF energy

	Value	Units
Total Energy	-1513.49204012	Eh
Nuclear Repulsion	2456.43934870	Eh
Electronic Energy	-3969.93138882	Eh
One Electron Energy	-6949.31778123	Eh
Two Electron Energy	2979.38639241	Eh
Potential Energy	-3021.68939298	Eh
Kinetic Energy	1508.19735287	Eh
Virial Ratio	2.00351061
Dispersion correction	-0.030345537	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	14.09449	-14.78435	-0.68986
y	-1.07410	2.61289	1.53879
z	11.72577	-11.57359	0.15218
μ [Debye]			4.30379

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1513.49204012	Eh
Final Single Point Energy	-1513.52238565
Nuclear Repulsion	2456.4393487	Eh
Dispersion correction	-0.030345537	Eh

Report data

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