oxpoconazole_CONF165_gas

Title:	oxpoconazole_CONF165_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/212388
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_CONF165_gas
Cl	-5.525509	1.326411	-1.699711
O	1.474179	1.488613	-0.334535
O	2.459698	-1.572322	2.244647
N	1.850707	-0.657657	0.252978
N	2.153893	-2.971582	0.486153
N	1.369168	-4.840392	-0.382387
C	1.617608	0.702128	0.824731
C	2.001492	-0.579429	-1.221101
C	2.277417	0.921889	-1.329068
C	0.306630	0.709814	1.609582
C	2.801237	1.224625	1.641747
C	3.177639	-1.366736	-1.783265
C	0.712200	-0.909900	-1.973260
C	-0.107410	2.036855	2.242324
C	2.177735	-1.676954	1.076626
C	-0.611215	3.124083	1.285093
C	-1.834658	2.701401	0.519688
C	3.154436	-3.905530	0.600357
C	1.094297	-3.606098	-0.094424
C	-1.764986	2.306670	-0.812484
C	-3.078084	2.663423	1.145340
C	2.656173	-5.036982	0.033146
C	-2.892245	1.884496	-1.501386
C	-4.215267	2.244165	0.474800
C	-4.113867	1.852846	-0.850774
H	3.343925	1.136820	-1.171898
H	1.988457	1.332076	-2.297295
H	0.408900	-0.021460	2.413101
H	-0.489717	0.344359	0.955549
H	2.822093	0.812281	2.645501
H	2.724585	2.309580	1.713844
H	3.755335	0.991574	1.168202
H	3.383922	-1.010963	-2.794451
H	2.984215	-2.434576	-1.856773
H	4.082049	-1.218513	-1.191789
H	0.489289	-1.973627	-1.958112
H	-0.142834	-0.370325	-1.565496
H	0.817570	-0.627801	-3.022173
H	-0.906473	1.815453	2.955227
H	0.711486	2.440285	2.843124
H	0.177230	3.423132	0.595507
H	-0.849850	4.010063	1.879768
H	4.103390	-3.675948	1.052633
H	0.139322	-3.123373	-0.225801
H	-0.811359	2.327055	-1.322686
H	-3.166432	2.974180	2.180101
H	3.152099	-5.985714	-0.093900
H	-2.820638	1.584363	-2.537911
H	-5.173189	2.225688	0.976036

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	1.729324
O2	C7	1.408200
O2	C9	1.398379
O3	C15	1.206119
N4	C7	1.493403
N4	C8	1.483834
N4	C15	1.350670
N5	C15	1.423126
N5	C18	1.373458
N5	C19	1.364707
N6	C22	1.366637
N6	C19	1.296903
C7	C11	1.530195
C7	C10	1.527977
C8	C9	1.530277
C8	C13	1.528800
C8	C12	1.522893
C9	H26	1.099244
C9	H27	1.090511
C10	C14	1.527360
C10	H29	1.093382
C10	H28	1.091267
C11	H32	1.090349
C11	H31	1.090046
C11	H30	1.085350
C12	H33	1.091615
C12	H35	1.090766
C12	H34	1.087703
C13	H38	1.091284
C13	H37	1.090182
C13	H36	1.086938
C14	C16	1.533680
C14	H39	1.093504
C14	H40	1.092844
C16	C17	1.503768
C16	H42	1.093410
C16	H41	1.089314
C17	C21	1.392477
C17	C20	1.391168
C18	C22	1.360212
C18	H43	1.076000
C19	H44	1.078082
C20	C23	1.386914
C20	H45	1.081724
C21	C24	1.385130
C21	H46	1.084023
C22	H47	1.078043
C23	C25	1.384434
C23	H48	1.081477
C24	C25	1.385842
C24	H49	1.081293

Total SCF energy

	Value	Units
Total Energy	-1513.49127244	Eh
Nuclear Repulsion	2434.55940207	Eh
Electronic Energy	-3948.05067451	Eh
One Electron Energy	-6905.85362260	Eh
Two Electron Energy	2957.80294809	Eh
Potential Energy	-3021.68592344	Eh
Kinetic Energy	1508.19465101	Eh
Virial Ratio	2.00351190
Dispersion correction	-0.030290956	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	26.73826	-25.50916	1.22910
y	5.12672	-3.80055	1.32618
z	3.60885	-3.98495	-0.37610
μ [Debye]			4.69434

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1513.49127244	Eh
Final Single Point Energy	-1513.52156339
Nuclear Repulsion	2434.55940207	Eh
Dispersion correction	-0.030290956	Eh

Report data

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