difenoconazole_RS_CONF59_gas

Title:	difenoconazole_RS_CONF59_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/209975
Program:	Orca 4.2.1 - RELEASE
Author:	Pla Terrada, Paula
Formula:	C19H17Cl2N3O3
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

44
difenoconazole_RS_CONF59_gas
Cl	0.328084	0.199615	2.111408
Cl	-7.649915	0.838463	0.800077
O	3.430615	-0.340334	-1.124789
O	3.062978	0.282878	0.985400
O	-2.488237	1.591617	-1.857084
N	3.662887	-2.475366	0.703834
N	4.384775	-3.195338	-0.159994
N	5.502090	-2.933943	1.766918
C	2.519125	-0.441223	-0.073228
C	4.330020	0.735132	-0.881124
C	2.394930	-1.913334	0.333369
C	3.770726	1.352922	0.403336
C	1.157009	0.108138	-0.495428
C	5.747316	0.216127	-0.751319
C	0.136579	0.414044	0.402951
C	0.881603	0.299526	-1.846921
C	-1.091355	0.903234	-0.016897
C	-0.337096	0.774119	-2.293622
C	-1.327339	1.080578	-1.372704
C	4.348013	-2.323192	1.847517
C	5.474953	-3.450378	0.518973
C	-3.664288	1.386100	-1.193776
C	-4.493525	2.478742	-0.997090
C	-4.062271	0.121148	-0.780475
C	-5.727066	2.310563	-0.388602
C	-5.289785	-0.044803	-0.162088
C	-6.118045	1.050090	0.032008
H	4.266588	1.441509	-1.714987
H	2.008461	-2.489545	-0.505200
H	1.694875	-2.012752	1.162733
H	4.543392	1.679777	1.099334
H	3.106463	2.199572	0.193393
H	6.027865	-0.370842	-1.624854
H	6.445862	1.050194	-0.669708
H	5.867419	-0.413601	0.131102
H	1.645970	0.061161	-2.572736
H	-1.847419	1.146172	0.717528
H	-0.522359	0.911321	-3.350339
H	3.967942	-1.774274	2.694423
H	6.279724	-4.035950	0.102898
H	-4.177165	3.459050	-1.327581
H	-3.423382	-0.737571	-0.941544
H	-6.376969	3.161090	-0.237678
H	-5.603375	-1.027832	0.160229

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	C15	1.732478
Cl2	C27	1.726656
O3	C10	1.423000
O3	C9	1.395268
O4	C12	1.408794
O4	C9	1.393123
O5	C22	1.365764
O5	C19	1.357744
N6	C11	1.435562
N6	C20	1.341851
N6	N7	1.336294
N7	C21	1.309400
N8	C21	1.350855
N8	C20	1.308207
C9	C11	1.532272
C9	C13	1.528205
C10	C12	1.531115
C10	C14	1.514907
C10	H28	1.094678
C11	H30	1.089865
C11	H29	1.088382
C12	H32	1.096420
C12	H31	1.090073
C13	C15	1.393535
C13	C16	1.392484
C14	H34	1.091006
C14	H35	1.090710
C14	H33	1.089176
C15	C17	1.386867
C16	C18	1.382030
C16	H36	1.080686
C17	C19	1.387571
C17	H37	1.081680
C18	C19	1.386574
C18	H38	1.081572
C20	H39	1.078432
C21	H40	1.078735
C22	C24	1.388997
C22	C23	1.385708
C23	C25	1.385700
C23	H41	1.081809
C24	C26	1.384461
C24	H42	1.082368
C25	C27	1.385124
C25	H43	1.080994
C26	C27	1.386535
C26	H44	1.081006

Total SCF energy

	Value	Units
Total Energy	-2044.66987885	Eh
Nuclear Repulsion	2710.33915450	Eh
Electronic Energy	-4755.00903336	Eh
One Electron Energy	-8190.70538235	Eh
Two Electron Energy	3435.69634899	Eh
Potential Energy	-4083.38557842	Eh
Kinetic Energy	2038.71569956	Eh
Virial Ratio	2.00292055
Dispersion correction	-0.024988131	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	32.31627	-32.83265	-0.51638
y	0.56476	0.69016	1.25492
z	-10.33362	9.65505	-0.67857
μ [Debye]			3.85645

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2044.66987885	Eh
Final Single Point Energy	-2044.69486699
Nuclear Repulsion	2710.3391545	Eh
Dispersion correction	-0.024988131	Eh

Report data

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