oxpoconazole_CONF178_gas

Title:	oxpoconazole_CONF178_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/212378
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_CONF178_gas
Cl	-5.174647	1.319212	-2.312201
O	1.882828	1.489283	-0.637772
O	2.183865	-1.281986	2.407817
N	1.934889	-0.582846	0.259063
N	1.868416	-2.862089	0.809244
N	0.891482	-4.725424	0.148083
C	1.845174	0.861312	0.620568
C	2.187908	-0.735675	-1.194579
C	2.660680	0.692305	-1.481254
C	0.489016	1.160329	1.253408
C	3.024587	1.343312	1.465437
C	3.287602	-1.729158	-1.544937
C	0.917223	-1.016819	-1.995963
C	0.223145	2.640491	1.499045
C	2.017160	-1.509885	1.234996
C	-1.219545	2.900082	1.945764
C	-2.233208	2.516000	0.903083
C	2.728003	-3.886002	1.122216
C	0.767842	-3.437756	0.245007
C	-2.338015	3.241578	-0.281015
C	-3.064958	1.414285	1.067468
C	2.115604	-5.017650	0.679975
C	-3.236862	2.883189	-1.271048
C	-3.972192	1.038474	0.087471
C	-4.051018	1.777193	-1.080304
H	3.735401	0.794887	-1.273158
H	2.485665	0.991248	-2.515277
H	0.410979	0.616837	2.197364
H	-0.278829	0.757412	0.587569
H	2.953952	1.011470	2.496312
H	3.045859	2.432893	1.451282
H	3.975897	0.989527	1.065710
H	4.161581	-1.603298	-0.904496
H	3.605487	-1.550612	-2.573965
H	2.964364	-2.766240	-1.488291
H	0.117388	-0.323246	-1.737228
H	1.123567	-0.905326	-3.061504
H	0.558233	-2.032563	-1.851441
H	0.895916	3.023581	2.270305
H	0.428427	3.215029	0.592736
H	-1.327784	3.960566	2.187808
H	-1.419660	2.354741	2.871924
H	3.673230	-3.712401	1.606186
H	-0.104385	-2.863595	-0.023547
H	-1.704007	4.106389	-0.437468
H	-3.006529	0.832146	1.979322
H	2.487611	-6.028740	0.719271
H	-3.307192	3.459118	-2.183506
H	-4.611643	0.178712	0.232815

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	1.729121
O2	C7	1.406835
O2	C9	1.397029
O3	C15	1.206332
N4	C7	1.491418
N4	C8	1.483392
N4	C15	1.348560
N5	C15	1.425428
N5	C18	1.373040
N5	C19	1.364192
N6	C22	1.366302
N6	C19	1.297216
C7	C11	1.528772
C7	C10	1.526127
C8	C9	1.531281
C8	C13	1.528365
C8	C12	1.522855
C9	H26	1.099478
C9	H27	1.090505
C10	C14	1.523780
C10	H29	1.093284
C10	H28	1.092029
C11	H32	1.090842
C11	H31	1.089881
C11	H30	1.085270
C12	H34	1.091709
C12	H33	1.090800
C12	H35	1.087764
C13	H37	1.091048
C13	H36	1.089827
C13	H38	1.086967
C14	C16	1.532416
C14	H39	1.092804
C14	H40	1.092534
C16	C17	1.504066
C16	H42	1.093259
C16	H41	1.093127
C17	C20	1.392672
C17	C21	1.390182
C18	C22	1.360602
C18	H43	1.076020
C19	H44	1.078222
C20	C23	1.384389
C20	H45	1.083670
C21	C24	1.387336
C21	H46	1.083410
C22	H47	1.078071
C23	C25	1.386528
C23	H48	1.081305
C24	C25	1.384058
C24	H49	1.081302

Total SCF energy

	Value	Units
Total Energy	-1513.49287614	Eh
Nuclear Repulsion	2415.41064184	Eh
Electronic Energy	-3928.90351797	Eh
One Electron Energy	-6867.67983643	Eh
Two Electron Energy	2938.77631846	Eh
Potential Energy	-3021.68955308	Eh
Kinetic Energy	1508.19667694	Eh
Virial Ratio	2.00351161
Dispersion correction	-0.028514161	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	26.94535	-25.69654	1.24881
y	4.44354	-3.22205	1.22149
z	4.91830	-5.34396	-0.42566
μ [Debye]			4.57012

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1513.49287614	Eh
Final Single Point Energy	-1513.5213903
Nuclear Repulsion	2415.41064184	Eh
Dispersion correction	-0.028514161	Eh

Report data

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