oxpoconazole_CONF150_gas

Title:	oxpoconazole_CONF150_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/212402
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_CONF150_gas
Cl	-5.968192	1.889886	-2.027499
O	2.789085	1.655710	0.061560
O	2.009166	-1.682709	2.341556
N	2.315673	-0.515641	0.417932
N	1.688998	-2.782579	0.384572
N	1.718397	-4.914276	-0.176313
C	2.505815	0.781970	1.123671
C	2.798274	-0.421438	-0.982002
C	3.518432	0.930917	-0.884339
C	1.234581	1.270641	1.813062
C	3.681594	0.754906	2.101723
C	3.785333	-1.513816	-1.374087
C	1.673170	-0.315925	-2.010033
C	0.001030	1.328276	0.925118
C	2.021191	-1.617840	1.136514
C	-1.224098	1.854776	1.675031
C	-2.437147	1.883102	0.790107
C	0.616012	-2.981392	-0.452127
C	2.294383	-3.994373	0.533961
C	-3.265101	0.770880	0.677023
C	-2.730132	2.998153	0.011814
C	0.661062	-4.300752	-0.784322
C	-4.350896	0.763197	-0.184081
C	-3.811379	3.010380	-0.854885
C	-4.616699	1.887209	-0.949011
H	4.565521	0.795272	-0.581145
H	3.510330	1.472559	-1.830143
H	1.451716	2.269737	2.203867
H	1.042397	0.641007	2.683206
H	3.466292	0.150944	2.977553
H	3.889036	1.774349	2.427348
H	4.587308	0.360816	1.639025
H	4.534425	-1.676804	-0.598061
H	4.311999	-1.207099	-2.279723
H	3.302439	-2.463508	-1.596078
H	0.947742	0.448218	-1.733994
H	2.093646	-0.044032	-2.979241
H	1.153555	-1.260049	-2.147307
H	0.188621	1.964926	0.057661
H	-0.232805	0.333885	0.534948
H	-1.016407	2.858316	2.056417
H	-1.414408	1.226952	2.549793
H	-0.092045	-2.204375	-0.680114
H	3.160950	-4.124438	1.163372
H	-3.063816	-0.109493	1.276190
H	-2.104059	3.879768	0.083056
H	-0.019137	-4.843172	-1.421115
H	-4.987287	-0.107912	-0.257351
H	-4.027593	3.886676	-1.450297

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	1.729068
O2	C7	1.404188
O2	C9	1.397139
O3	C15	1.206847
N4	C7	1.489300
N4	C8	1.483777
N4	C15	1.348304
N5	C15	1.425618
N5	C18	1.375097
N5	C19	1.362811
N6	C22	1.365300
N6	C19	1.297101
C7	C11	1.529632
C7	C10	1.526465
C8	C9	1.535262
C8	C13	1.527691
C8	C12	1.523583
C9	H26	1.098509
C9	H27	1.089948
C10	C14	1.520991
C10	H28	1.094563
C10	H29	1.091111
C11	H32	1.090740
C11	H31	1.090105
C11	H30	1.085451
C12	H34	1.091618
C12	H33	1.090835
C12	H35	1.088293
C13	H37	1.090912
C13	H36	1.089201
C13	H38	1.086377
C14	C16	1.529873
C14	H40	1.093492
C14	H39	1.092243
C16	C17	1.501793
C16	H41	1.093473
C16	H42	1.093430
C17	C20	1.391163
C17	C21	1.391014
C18	C22	1.361284
C18	H43	1.075676
C19	H44	1.078895
C20	C23	1.385825
C20	H45	1.083777
C21	C24	1.385789
C21	H46	1.083646
C22	H47	1.078144
C23	C25	1.385342
C23	H48	1.081292
C24	C25	1.385248
C24	H49	1.081276

Total SCF energy

	Value	Units
Total Energy	-1513.49422369	Eh
Nuclear Repulsion	2391.69191179	Eh
Electronic Energy	-3905.18613549	Eh
One Electron Energy	-6819.93908994	Eh
Two Electron Energy	2914.75295446	Eh
Potential Energy	-3021.69896666	Eh
Kinetic Energy	1508.20474297	Eh
Virial Ratio	2.00350714
Dispersion correction	-0.028557500	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	31.85437	-30.77916	1.07521
y	1.62010	-0.26433	1.35576
z	4.42149	-4.90419	-0.48270
μ [Debye]			4.56617

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1513.49422369	Eh
Final Single Point Energy	-1513.52278119
Nuclear Repulsion	2391.69191179	Eh
Dispersion correction	-0.028557500	Eh

Report data

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