oxpoconazole_CONF307_gas

Title:	oxpoconazole_CONF307_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/212300
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_CONF307_gas
Cl	-6.194180	0.937722	0.567852
O	2.744605	1.354977	0.894228
O	-0.016618	-1.610041	0.122053
N	2.052431	-0.677863	0.207022
N	1.740413	-2.901708	-0.498810
N	1.945584	-4.678197	-1.788160
C	1.568748	0.587433	0.835400
C	3.432624	-0.502582	-0.304587
C	3.506763	1.026476	-0.229525
C	0.508142	1.287378	-0.032628
C	1.095619	0.355740	2.259471
C	4.489405	-1.099469	0.623436
C	3.642500	-0.966631	-1.739909
C	0.291864	2.753369	0.325306
C	1.178044	-1.676519	-0.029803
C	-0.808853	3.399222	-0.524387
C	-2.167718	2.804538	-0.280593
C	2.586629	-3.763932	0.155974
C	1.367172	-3.524645	-1.651331
C	-2.716718	1.862024	-1.142894
C	-2.899274	3.157639	0.850115
C	2.699477	-4.846083	-0.663036
C	-3.950546	1.281897	-0.891076
C	-4.134332	2.591722	1.118414
C	-4.653713	1.651388	0.242557
H	4.526283	1.385808	-0.086267
H	3.111099	1.483269	-1.148113
H	-0.429710	0.742119	0.055156
H	0.797280	1.220625	-1.087663
H	0.899243	1.308003	2.750550
H	1.860404	-0.165566	2.834467
H	0.178583	-0.228104	2.279220
H	5.482683	-0.787466	0.296862
H	4.479932	-2.185639	0.606094
H	4.353754	-0.762211	1.650807
H	3.747995	-2.045832	-1.829822
H	2.830775	-0.639280	-2.390862
H	4.565731	-0.525059	-2.120285
H	0.023250	2.855021	1.380525
H	1.215559	3.318993	0.189782
H	-0.549863	3.310465	-1.583185
H	-0.835993	4.470026	-0.307486
H	2.967856	-3.563115	1.141123
H	0.681064	-3.069524	-2.348638
H	-2.171824	1.566630	-2.031389
H	-2.500356	3.894419	1.537785
H	3.272031	-5.743721	-0.492571
H	-4.359220	0.546859	-1.570456
H	-4.690826	2.880405	1.999390

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	1.728634
O2	C7	1.405427
O2	C9	1.397003
O3	C15	1.206108
N4	C7	1.493245
N4	C8	1.482363
N4	C15	1.348315
N5	C15	1.427345
N5	C18	1.374137
N5	C19	1.362228
N6	C22	1.364714
N6	C19	1.297677
C7	C10	1.538922
C7	C11	1.518391
C8	C9	1.532693
C8	C12	1.527837
C8	C13	1.523003
C9	H27	1.099552
C9	H26	1.090442
C10	C14	1.524475
C10	H29	1.095972
C10	H28	1.088384
C11	H31	1.089622
C11	H30	1.089278
C11	H32	1.087299
C12	H33	1.091145
C12	H35	1.089787
C12	H34	1.086350
C13	H38	1.091800
C13	H37	1.090778
C13	H36	1.088066
C14	C16	1.533193
C14	H39	1.093606
C14	H40	1.091563
C16	C17	1.503196
C16	H41	1.093621
C16	H42	1.092888
C17	C21	1.392248
C17	C20	1.390430
C18	C22	1.361823
C18	H43	1.075258
C19	H44	1.078942
C20	C23	1.386467
C20	H45	1.083324
C21	C24	1.384780
C21	H46	1.083914
C22	H47	1.078253
C23	C25	1.384229
C23	H48	1.081135
C24	C25	1.386041
C24	H49	1.081269

Total SCF energy

	Value	Units
Total Energy	-1513.49173181	Eh
Nuclear Repulsion	2391.01652088	Eh
Electronic Energy	-3904.50825269	Eh
One Electron Energy	-6818.96315100	Eh
Two Electron Energy	2914.45489830	Eh
Potential Energy	-3021.68823870	Eh
Kinetic Energy	1508.19650689	Eh
Virial Ratio	2.00351096
Dispersion correction	-0.028436163	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	36.33728	-34.46632	1.87095
y	7.41819	-5.92073	1.49746
z	-0.66588	0.87761	0.21173
μ [Debye]			6.11496

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1513.49173181	Eh
Final Single Point Energy	-1513.52016797
Nuclear Repulsion	2391.01652088	Eh
Dispersion correction	-0.028436163	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License