oxpoconazole_CONF296_gas

Title:	oxpoconazole_CONF296_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/212304
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_CONF296_gas
Cl	-6.157844	0.893486	0.367435
O	2.836719	1.444778	0.661356
O	-0.008246	-1.540557	0.510700
N	2.056878	-0.633476	0.256192
N	1.656245	-2.907666	-0.202585
N	1.729538	-4.767597	-1.383578
C	1.650532	0.700447	0.790367
C	3.397059	-0.550576	-0.369658
C	3.499808	0.974534	-0.474649
C	0.527545	1.327838	-0.052716
C	1.307766	0.634120	2.268280
C	4.506325	-1.063799	0.547697
C	3.500244	-1.175934	-1.754728
C	0.302584	2.808512	0.231173
C	1.158534	-1.637542	0.222739
C	-0.786748	3.411136	-0.662926
C	-2.141612	2.801912	-0.434037
C	2.537242	-3.743127	0.439547
C	1.183358	-3.594752	-1.278897
C	-2.899433	3.163079	0.676544
C	-2.660573	1.837743	-1.290711
C	2.567109	-4.878629	-0.312472
C	-4.131427	2.584087	0.930532
C	-3.891188	1.244862	-1.053421
C	-4.621160	1.622852	0.060296
H	4.532899	1.323275	-0.454503
H	3.036693	1.333269	-1.405106
H	-0.393871	0.774020	0.118347
H	0.762174	1.202181	-1.116020
H	1.224587	1.640076	2.677812
H	2.092296	0.114797	2.818147
H	0.363150	0.122211	2.433234
H	4.472014	-2.143549	0.663698
H	4.453020	-0.603294	1.533953
H	5.479744	-0.823156	0.117344
H	3.602081	-2.258781	-1.730036
H	2.642612	-0.918894	-2.377350
H	4.392508	-0.784863	-2.247697
H	0.017514	2.956432	1.276604
H	1.227294	3.369128	0.081808
H	-0.500870	3.294347	-1.711972
H	-0.834986	4.487468	-0.479412
H	3.000758	-3.485958	1.375223
H	0.452869	-3.170018	-1.949854
H	-2.523957	3.916277	1.359615
H	-2.093864	1.536042	-2.163338
H	3.136898	-5.775330	-0.128335
H	-4.708470	2.878638	1.796200
H	-4.277164	0.493854	-1.728620

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	1.728498
O2	C7	1.406312
O2	C9	1.396898
O3	C15	1.205696
N4	C7	1.493255
N4	C8	1.481434
N4	C15	1.347698
N5	C15	1.428927
N5	C18	1.373493
N5	C19	1.361674
N6	C22	1.364229
N6	C19	1.298012
C7	C10	1.538021
C7	C11	1.518590
C8	C9	1.532169
C8	C12	1.528205
C8	C13	1.523200
C9	H27	1.099507
C9	H26	1.090552
C10	C14	1.524335
C10	H29	1.096109
C10	H28	1.088570
C11	H31	1.089742
C11	H30	1.089304
C11	H32	1.086996
C12	H35	1.091172
C12	H34	1.089774
C12	H33	1.086505
C13	H38	1.091829
C13	H37	1.090532
C13	H36	1.087905
C14	C16	1.532714
C14	H39	1.093650
C14	H40	1.091645
C16	C17	1.503064
C16	H41	1.093555
C16	H42	1.092929
C17	C20	1.392165
C17	C21	1.390264
C18	C22	1.362274
C18	H43	1.075394
C19	H44	1.078979
C20	C23	1.384757
C20	H45	1.083917
C21	C24	1.386444
C21	H46	1.083356
C22	H47	1.078257
C23	C25	1.386045
C23	H48	1.081259
C24	C25	1.384233
C24	H49	1.081149

Total SCF energy

	Value	Units
Total Energy	-1513.49183591	Eh
Nuclear Repulsion	2393.42204123	Eh
Electronic Energy	-3906.91387714	Eh
One Electron Energy	-6823.76887354	Eh
Two Electron Energy	2916.85499640	Eh
Potential Energy	-3021.68951822	Eh
Kinetic Energy	1508.19768231	Eh
Virial Ratio	2.00351025
Dispersion correction	-0.028430281	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	36.47060	-34.56578	1.90482
y	7.58773	-6.08424	1.50348
z	-1.27603	1.29824	0.02221
μ [Debye]			6.16840

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1513.49183591	Eh
Final Single Point Energy	-1513.52026619
Nuclear Repulsion	2393.42204123	Eh
Dispersion correction	-0.028430281	Eh

Report data

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