difenoconazole_RS_CONF32_gas

Title:	difenoconazole_RS_CONF32_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/209995
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_CONF32_gas
Cl	1.276559	-0.714200	-1.724949
Cl	-6.867846	-1.024723	-0.614391
O	3.801311	-0.061183	-0.471819
O	3.964159	1.166072	1.363964
O	-2.146139	2.266742	0.461294
N	2.382525	-2.110618	1.054144
N	1.085801	-2.267381	1.341733
N	1.766048	-3.843270	-0.102131
C	3.152779	0.220098	0.719991
C	4.298272	1.175130	-0.950686
C	3.151233	-1.030405	1.603456
C	4.562966	1.953986	0.353719
C	1.742412	0.777856	0.532179
C	5.516951	0.939984	-1.810147
C	0.851705	0.392623	-0.468635
C	1.271119	1.682243	1.481125
C	-0.445164	0.880930	-0.512672
C	-0.021628	2.170018	1.466976
C	-0.885472	1.755827	0.467180
C	2.768705	-3.057083	0.185560
C	0.759623	-3.314170	0.624978
C	-3.207652	1.449569	0.202301
C	-4.278804	2.002995	-0.483218
C	-3.264225	0.132829	0.643020
C	-5.410627	1.243904	-0.729085
C	-4.393211	-0.627570	0.386957
C	-5.462097	-0.071597	-0.297614
H	3.522682	1.681184	-1.540219
H	2.739826	-0.786498	2.581648
H	4.182563	-1.360570	1.737131
H	5.629507	2.049949	0.573146
H	4.125053	2.955763	0.320691
H	5.272582	0.323801	-2.674486
H	5.905507	1.889151	-2.180114
H	6.307763	0.445809	-1.244881
H	1.936032	2.004031	2.270729
H	-1.106660	0.564031	-1.307763
H	-0.362292	2.860282	2.226577
H	3.773289	-3.125673	-0.201369
H	-0.240300	-3.718582	0.633172
H	-4.226934	3.030006	-0.819213
H	-2.436713	-0.308521	1.183790
H	-6.246137	1.675161	-1.262514
H	-4.439581	-1.652467	0.727710

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	1.727392
Cl2	C27	1.727694
O3	C10	1.415893
O3	C9	1.385685
O4	C12	1.414204
O4	C9	1.402821
O5	C22	1.364426
O5	C19	1.360276
N6	C11	1.435101
N6	C20	1.341406
N6	N7	1.337451
N7	C21	1.309923
N8	C21	1.349639
N8	C20	1.306207
C9	C11	1.531101
C9	C13	1.528235
C10	C12	1.542126
C10	C14	1.509684
C10	H28	1.097807
C11	H30	1.091109
C11	H29	1.088855
C12	H32	1.093808
C12	H31	1.093100
C13	C15	1.394056
C13	C16	1.393030
C14	H35	1.090467
C14	H34	1.090307
C14	H33	1.089256
C15	C17	1.386453
C16	C18	1.381781
C16	H36	1.081264
C17	C19	1.385433
C17	H37	1.081745
C18	C19	1.384692
C18	H38	1.081439
C20	H39	1.078706
C21	H40	1.078639
C22	C24	1.389690
C22	C23	1.386933
C23	C25	1.384808
C23	H41	1.081820
C24	C26	1.385058
C24	H42	1.082589
C25	C27	1.385409
C25	H43	1.081021
C26	C27	1.385735
C26	H44	1.081053

Total SCF energy

	Value	Units
Total Energy	-2044.66656152	Eh
Nuclear Repulsion	2803.86653923	Eh
Electronic Energy	-4848.53310075	Eh
One Electron Energy	-8378.37210483	Eh
Two Electron Energy	3529.83900408	Eh
Potential Energy	-4083.39432547	Eh
Kinetic Energy	2038.72776395	Eh
Virial Ratio	2.00291299
Dispersion correction	-0.025828877	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	30.51334	-29.04828	1.46506
y	10.66779	-9.10907	1.55872
z	3.71014	-3.52135	0.18879
μ [Debye]			5.45846

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2044.66656152	Eh
Final Single Point Energy	-2044.69239039
Nuclear Repulsion	2803.86653923	Eh
Dispersion correction	-0.025828877	Eh

Report data

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