difenoconazole_RR_CONF83_gas

Title:	difenoconazole_RR_CONF83_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/210207
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_RR_CONF83_gas
Cl	1.887595	-0.982805	2.630213
Cl	-7.188232	-1.663279	-2.553028
O	3.299543	-0.251690	0.166132
O	2.446010	1.219940	-1.266030
O	-2.922836	-0.798645	1.361826
N	4.146375	2.401274	0.655413
N	4.354902	3.466479	-0.124098
N	6.305885	2.518785	0.446123
C	2.383172	0.793818	0.057136
C	3.456079	-0.867737	-1.102529
C	2.820146	1.948250	0.962663
C	2.700086	0.078217	-2.050071
C	0.968004	0.346514	0.421866
C	2.920499	-2.284381	-1.106766
C	0.665577	-0.442386	1.530933
C	-0.103211	0.765250	-0.361738
C	-0.633174	-0.830602	1.816589
C	-1.410486	0.399002	-0.095290
C	-1.672080	-0.413631	0.998892
C	5.322478	1.842964	0.980846
C	5.660019	3.500336	-0.220106
C	-3.882050	-0.984018	0.407235
C	-3.655679	-1.774444	-0.712003
C	-5.124031	-0.406526	0.616124
C	-4.675288	-1.980014	-1.625659
C	-6.147834	-0.621093	-0.292858
C	-5.917799	-1.402373	-1.413288
H	4.526190	-0.875625	-1.330043
H	2.774105	1.631428	2.004586
H	2.141112	2.789715	0.836983
H	3.286448	0.377299	-2.918607
H	1.766711	-0.379824	-2.402397
H	3.427908	-2.898863	-0.364423
H	3.077798	-2.745023	-2.083388
H	1.851261	-2.304180	-0.891966
H	0.091892	1.404481	-1.211879
H	-0.841841	-1.451960	2.676695
H	-2.209963	0.753333	-0.731929
H	5.407527	0.965521	1.602042
H	6.168488	4.264932	-0.786192
H	-2.690318	-2.236721	-0.872497
H	-5.291520	0.203580	1.493571
H	-4.504643	-2.596352	-2.497206
H	-7.118892	-0.174815	-0.130618

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	1.730259
Cl2	C27	1.726580
O3	C10	1.418985
O3	C9	1.394526
O4	C12	1.408122
O4	C9	1.391509
O5	C22	1.365906
O5	C19	1.358068
N6	C11	1.434753
N6	C20	1.341952
N6	N7	1.336332
N7	C21	1.309081
N8	C21	1.350721
N8	C20	1.307575
C9	C11	1.530895
C9	C13	1.528335
C10	C12	1.537592
C10	C14	1.514511
C10	H28	1.094058
C11	H29	1.090000
C11	H30	1.088552
C12	H32	1.097781
C12	H31	1.089782
C13	C15	1.394222
C13	C16	1.391717
C14	H34	1.091203
C14	H35	1.090780
C14	H33	1.089094
C15	C17	1.385303
C16	C18	1.383510
C16	H36	1.081398
C17	C19	1.386297
C17	H37	1.081393
C18	C19	1.387818
C18	H38	1.081676
C20	H39	1.078436
C21	H40	1.078703
C22	C23	1.388780
C22	C24	1.385514
C23	C25	1.384424
C23	H41	1.082303
C24	C26	1.385807
C24	H42	1.081756
C25	C27	1.386580
C25	H43	1.081012
C26	C27	1.385164
C26	H44	1.080944

Total SCF energy

	Value	Units
Total Energy	-2044.66859283	Eh
Nuclear Repulsion	2707.56695917	Eh
Electronic Energy	-4752.23555199	Eh
One Electron Energy	-8184.99415390	Eh
Two Electron Energy	3432.75860190	Eh
Potential Energy	-4083.39482786	Eh
Kinetic Energy	2038.72623503	Eh
Virial Ratio	2.00291474
Dispersion correction	-0.024595865	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	18.34634	-19.51927	-1.17293
y	0.69182	-1.70197	-1.01015
z	-7.18802	6.83989	-0.34814
μ [Debye]			4.03286

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2044.66859283	Eh
Final Single Point Energy	-2044.69318869
Nuclear Repulsion	2707.56695917	Eh
Dispersion correction	-0.024595865	Eh

Report data

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