oxpoconazole_CONF183_gas

Title:	oxpoconazole_CONF183_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/212372
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_CONF183_gas
Cl	-5.215181	1.351043	-2.160211
O	1.863815	1.480858	-0.679147
O	2.159194	-1.278220	2.373004
N	1.871591	-0.587611	0.226319
N	1.769106	-2.861528	0.795138
N	0.750349	-4.706560	0.146191
C	1.832861	0.860187	0.582918
C	2.099080	-0.753116	-1.230590
C	2.607065	0.659876	-1.530666
C	0.500817	1.203647	1.243156
C	3.042798	1.311466	1.402249
C	3.164239	-1.779358	-1.592819
C	0.809260	-0.999751	-2.012473
C	0.283118	2.693338	1.478983
C	1.957960	-1.510380	1.206345
C	-1.140679	2.999135	1.956727
C	-2.188959	2.606188	0.952336
C	2.609249	-3.901894	1.106909
C	0.653542	-3.416352	0.239430
C	-2.299961	3.287309	-0.257296
C	-3.043757	1.533071	1.176338
C	1.971361	-5.022103	0.671953
C	-3.225374	2.911244	-1.215868
C	-3.978021	1.140584	0.228906
C	-4.060779	1.833083	-0.966572
H	3.687204	0.734367	-1.339406
H	2.424498	0.959064	-2.563297
H	0.429665	0.671224	2.193992
H	-0.293727	0.816632	0.599897
H	2.968339	1.012953	2.443052
H	3.111820	2.398181	1.355921
H	3.973516	0.904189	1.005332
H	2.811299	-2.806451	-1.530475
H	4.049869	-1.678601	-0.964035
H	3.473851	-1.611574	-2.626180
H	0.037397	-0.275552	-1.752768
H	1.006366	-0.908458	-3.081715
H	0.416957	-2.000430	-1.851447
H	0.985467	3.066311	2.228580
H	0.481924	3.251307	0.561034
H	-1.218637	4.068395	2.170276
H	-1.327791	2.485028	2.903230
H	3.560439	-3.745778	1.585072
H	-0.208763	-2.825797	-0.025099
H	-1.648488	4.129182	-0.460247
H	-2.980457	0.985511	2.109016
H	2.322782	-6.040448	0.712843
H	-3.298865	3.451470	-2.149670
H	-4.634240	0.302725	0.420102

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	1.729098
O2	C7	1.406769
O2	C9	1.396967
O3	C15	1.206435
N4	C7	1.491570
N4	C8	1.483822
N4	C15	1.348856
N5	C15	1.424906
N5	C18	1.373100
N5	C19	1.364230
N6	C22	1.366332
N6	C19	1.297190
C7	C11	1.529347
C7	C10	1.525851
C8	C9	1.531222
C8	C13	1.528334
C8	C12	1.522809
C9	H26	1.099468
C9	H27	1.090491
C10	C14	1.523872
C10	H29	1.093098
C10	H28	1.092074
C11	H32	1.090712
C11	H31	1.089890
C11	H30	1.085323
C12	H35	1.091717
C12	H34	1.090808
C12	H33	1.087830
C13	H37	1.091084
C13	H36	1.089809
C13	H38	1.086825
C14	C16	1.532628
C14	H39	1.092840
C14	H40	1.092467
C16	C17	1.504028
C16	H42	1.093245
C16	H41	1.093159
C17	C20	1.392644
C17	C21	1.390121
C18	C22	1.360498
C18	H43	1.075999
C19	H44	1.078101
C20	C23	1.384440
C20	H45	1.083677
C21	C24	1.387272
C21	H46	1.083382
C22	H47	1.078052
C23	C25	1.386536
C23	H48	1.081310
C24	C25	1.384042
C24	H49	1.081290

Total SCF energy

	Value	Units
Total Energy	-1513.49285332	Eh
Nuclear Repulsion	2417.94404219	Eh
Electronic Energy	-3931.43689552	Eh
One Electron Energy	-6872.75747372	Eh
Two Electron Energy	2941.32057821	Eh
Potential Energy	-3021.69042546	Eh
Kinetic Energy	1508.19757214	Eh
Virial Ratio	2.00351100
Dispersion correction	-0.028563964	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	27.11814	-25.85590	1.26224
y	4.31628	-3.11419	1.20209
z	4.15978	-4.61429	-0.45451
μ [Debye]			4.57865

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1513.49285332	Eh
Final Single Point Energy	-1513.52141729
Nuclear Repulsion	2417.94404219	Eh
Dispersion correction	-0.028563964	Eh

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