difenoconazole_RR_CONF21_gas

Title:	difenoconazole_RR_CONF21_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/466225
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_CONF21_gas
Cl	2.556693	-1.778826	-0.936791
Cl	-7.562148	0.774927	0.895388
O	3.431690	1.010387	-1.203226
O	2.217345	2.714537	-0.469154
O	-2.307984	-1.625701	-0.044375
N	3.821713	0.069743	1.412741
N	4.859787	-0.408595	0.717892
N	4.366227	-1.878337	2.246271
C	2.509796	1.383348	-0.221991
C	3.176267	1.794883	-2.381761
C	3.231405	1.366530	1.136070
C	2.163052	2.837522	-1.880748
C	1.245793	0.529033	-0.202391
C	2.670205	0.946972	-3.525267
C	1.169381	-0.835701	-0.488574
C	0.054072	1.149800	0.172194
C	-0.025243	-1.528497	-0.433302
C	-1.153740	0.482075	0.242430
C	-1.198004	-0.872170	-0.072599
C	3.551689	-0.842829	2.336862
C	5.152281	-1.598134	1.227171
C	-3.530393	-1.029036	0.178985
C	-4.109282	-1.132501	1.431306
C	-4.180695	-0.378766	-0.857098
C	-5.359721	-0.576823	1.652743
C	-5.428083	0.180399	-0.634834
C	-6.011208	0.081296	0.620460
H	4.122572	2.268473	-2.655330
H	2.535003	1.578926	1.945156
H	4.021477	2.119788	1.152847
H	2.426375	3.859956	-2.145922
H	1.155059	2.625349	-2.253328
H	1.722758	0.465572	-3.282601
H	3.388187	0.175918	-3.799569
H	2.512284	1.573338	-4.404147
H	0.063349	2.205481	0.408764
H	-0.057671	-2.582701	-0.673032
H	-2.045173	1.019688	0.534140
H	2.765998	-0.715289	3.065562
H	5.939947	-2.224904	0.838495
H	-3.597397	-1.657666	2.226934
H	-3.726820	-0.319970	-1.837942
H	-5.826137	-0.659266	2.624383
H	-5.948566	0.683767	-1.437507
H	5.114446	0.024447	-0.164847

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	1.736381
Cl2	C27	1.721082
O3	C10	1.438617
O3	C9	1.397072
O4	C9	1.385165
O4	C12	1.417981
O5	C22	1.378471
O5	C19	1.341887
N6	C20	1.326537
N6	N7	1.337617
N6	C11	1.451436
N7	H45	1.015679
N7	C21	1.326620
N8	C21	1.317179
N8	C20	1.320589
C9	C11	1.537964
C9	C13	1.525759
C10	H28	1.092987
C10	C12	1.537763
C10	C14	1.510847
C11	H30	1.091738
C11	H29	1.088443
C12	H31	1.088590
C12	H32	1.095392
C13	C16	1.394942
C13	C15	1.396509
C14	H33	1.090086
C14	H34	1.088698
C14	H35	1.090735
C15	C17	1.382081
C16	C18	1.381883
C16	H36	1.081903
C17	H37	1.081604
C17	C19	1.391488
C18	H38	1.081099
C18	C19	1.391108
C20	H39	1.079157
C21	H40	1.079040
C22	C23	1.383519
C22	C24	1.385356
C23	H41	1.082058
C23	C25	1.386149
C24	H42	1.082365
C24	C26	1.384935
C25	H43	1.080937
C25	C27	1.386782
C26	H44	1.081002
C26	C27	1.387667

Total SCF energy

	Value	Units
Total Energy	-2045.03850323	Eh
Nuclear Repulsion	2793.54802400	Eh
Electronic Energy	-4838.58652722	Eh
One Electron Energy	-8333.10659704	Eh
Two Electron Energy	3494.52006982	Eh
Potential Energy	-4084.11846890	Eh
Kinetic Energy	2039.07996567	Eh
Virial Ratio	2.00292217

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	20.48727	-14.94158	5.54569
y	11.12762	-10.20496	0.92266
z	-9.26472	9.62653	0.36181
μ [Debye]			14.31933

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2045.03850323	Eh
Dispersion correction	-0.02662955	Eh
Final Single Point Energy	-2045.06513278	Eh
Nuclear Repulsion	2793.548024	Eh

Report data

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