difenoconazole_RR_CONF75_gas

Title:	difenoconazole_RR_CONF75_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/465212
Program:	Orca 5.0.2 - RELEASE
Author:	Alcamí, Manuel
Formula:	C19H18Cl2N3O3
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

45
difenoconazole_RR_CONF75_gas
Cl	1.999053	2.523320	2.231955
Cl	-6.697864	-2.333658	-1.403987
O	3.029240	0.542507	-1.688378
O	3.247425	2.421487	-0.500483
O	-2.412834	0.370568	1.521991
N	3.636948	-0.999267	0.636615
N	3.593449	-1.817213	-0.421061
N	3.162179	-3.014180	1.345077
C	2.877492	1.095936	-0.399093
C	3.084391	1.613368	-2.654130
C	3.915204	0.422111	0.515293
C	2.830514	2.842700	-1.783800
C	1.456430	0.892391	0.105133
C	2.077165	1.413391	-3.759645
C	0.985521	1.498945	1.274501
C	0.561474	0.075706	-0.578889
C	-0.306634	1.314403	1.721591
C	-0.738479	-0.132668	-0.150138
C	-1.179978	0.497581	1.007572
C	3.370698	-1.755645	1.692222
C	3.294261	-3.027663	0.034743
C	-3.393843	-0.274221	0.801479
C	-3.799578	-1.534093	1.204373
C	-3.996100	0.360066	-0.273296
C	-4.825925	-2.171298	0.524582
C	-5.016644	-0.279243	-0.956949
C	-5.426127	-1.543146	-0.556025
H	4.098342	1.633747	-3.064811
H	3.883439	0.837465	1.520126
H	4.921265	0.557230	0.114502
H	3.422294	3.708848	-2.073777
H	1.770630	3.122993	-1.782788
H	2.145949	2.237449	-4.470633
H	1.057904	1.389991	-3.373548
H	2.262187	0.495106	-4.315670
H	0.874583	-0.409546	-1.492530
H	-0.650980	1.806087	2.621473
H	-1.394495	-0.773812	-0.722342
H	3.341937	-1.360252	2.696048
H	3.185393	-3.887311	-0.608445
H	-3.332167	-2.010170	2.056421
H	-3.685422	1.354442	-0.567987
H	-5.159132	-3.150918	0.838039
H	-5.500151	0.208877	-1.791645
H	3.643134	-1.423886	-1.358556

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	1

Bond distances

Atom1	Atom2	Distance
Cl1	C15	1.730118
Cl2	C27	1.720832
O3	C9	1.411229
O3	C10	1.443074
O4	C12	1.413555
O4	C9	1.379933
O5	C19	1.341899
O5	C22	1.377414
N6	C20	1.325633
N6	C11	1.453431
N6	N7	1.337762
N7	C21	1.327577
N7	H45	1.017876
N8	C21	1.317043
N8	C20	1.322082
C9	C11	1.538502
C9	C13	1.521543
C10	C12	1.527477
C10	H28	1.094153
C10	C14	1.508860
C11	H30	1.091352
C11	H29	1.087758
C12	H32	1.096321
C12	H31	1.088349
C13	C16	1.391333
C13	C15	1.398958
C14	H33	1.090553
C14	H35	1.089332
C14	H34	1.090189
C15	C17	1.379714
C16	C18	1.384603
C16	H36	1.080855
C17	C19	1.392749
C17	H37	1.081719
C18	H38	1.081129
C18	C19	1.390118
C20	H39	1.079273
C21	H40	1.079137
C22	C23	1.383554
C22	C24	1.385704
C23	H41	1.082178
C23	C25	1.386194
C24	H42	1.082657
C24	C26	1.384777
C25	H43	1.081174
C25	C27	1.386553
C26	C27	1.387756
C26	H44	1.081091

Total SCF energy

	Value	Units
Total Energy	-2045.04141001	Eh
Nuclear Repulsion	2782.43757756	Eh
Electronic Energy	-4827.47898757	Eh
One Electron Energy	-8310.63323815	Eh
Two Electron Energy	3483.15425058	Eh
Potential Energy	-4084.11526980	Eh
Kinetic Energy	2039.07385978	Eh
Virial Ratio	2.00292660

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	20.21071	-15.28677	4.92394
y	3.88369	-4.89899	-1.01530
z	-15.83813	14.63006	-1.20807
μ [Debye]			13.14271

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2045.04141001	Eh
Dispersion correction	-0.02576537	Eh
Final Single Point Energy	-2045.06717538	Eh
Nuclear Repulsion	2782.43757756	Eh

Report data

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