difenoconazole_RR_CONF21_gas

Title:	difenoconazole_RR_CONF21_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/466340
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	-1.945724	1.880679	2.162794
Cl	7.609343	-1.357383	-1.118260
O	-2.515764	-1.179056	-1.095361
O	-3.252164	-0.426229	0.861106
O	2.880483	1.116473	1.284271
N	-4.483201	0.917354	-1.162893
N	-4.957587	0.517875	-2.350178
N	-6.556507	0.626327	-0.875592
C	-2.448320	-0.090797	-0.229760
C	-2.840745	-2.353829	-0.344865
C	-3.062307	1.124271	-0.937746
C	-3.026864	-1.807408	1.074501
C	-1.021069	0.236698	0.174461
C	-1.778850	-3.422302	-0.459470
C	-0.708657	1.092338	1.234355
C	0.046432	-0.296889	-0.538884
C	0.595895	1.368282	1.587484
C	1.365093	-0.035875	-0.209772
C	1.642888	0.795225	0.869312
C	-5.431588	0.977631	-0.257220
C	-6.224320	0.346415	-2.167774
C	3.969938	0.515074	0.694477
C	4.396954	-0.723078	1.144840
C	4.648769	1.178936	-0.312395
C	5.521595	-1.304067	0.582314
C	5.775417	0.599256	-0.873928
C	6.205953	-0.639869	-0.425119
H	-3.787397	-2.737821	-0.739646
H	-2.595405	1.270434	-1.908811
H	-2.936189	2.030002	-0.347505
H	-3.885226	-2.227500	1.596997
H	-2.133372	-1.964452	1.688801
H	-2.084079	-4.307966	0.099390
H	-0.823631	-3.085039	-0.057052
H	-1.631894	-3.725496	-1.494887
H	-0.153555	-0.941270	-1.383541
H	0.814113	2.025600	2.418159
H	2.159058	-0.479464	-0.794097
H	-5.318218	1.263917	0.775450
H	-6.926004	0.032593	-2.922587
H	3.865203	-1.227198	1.941471
H	4.310724	2.150447	-0.648242
H	5.868872	-2.266082	0.932214
H	6.318665	1.112832	-1.654610
H	-7.476040	0.586137	-0.459149

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	1.736034
Cl2	C27	1.721852
O3	C9	1.392164
O3	C10	1.431415
O4	C9	1.395947
O4	C12	1.415610
O5	C19	1.344259
O5	C22	1.377117
N6	C11	1.453425
N6	N7	1.339504
N6	C20	1.312751
N7	C21	1.291233
N8	C21	1.363244
N8	H45	1.010238
N8	C20	1.330880
C9	C11	1.534475
C9	C13	1.519109
C10	C14	1.510758
C10	H28	1.095195
C10	C12	1.532258
C11	H29	1.087349
C11	H30	1.088411
C12	H32	1.095607
C12	H31	1.089158
C13	C15	1.397532
C13	C16	1.390372
C14	H35	1.088858
C14	H33	1.090821
C14	H34	1.090014
C15	C17	1.379384
C16	C18	1.383947
C16	H36	1.081049
C17	C19	1.392968
C17	H37	1.081530
C18	H38	1.081012
C18	C19	1.390079
C20	H39	1.077599
C21	H40	1.077306
C22	C24	1.383949
C22	C23	1.384987
C23	C25	1.385208
C23	H41	1.082366
C24	C26	1.385887
C24	H42	1.082082
C25	H43	1.080974
C25	C27	1.387237
C26	H44	1.080899
C26	C27	1.386442

Total SCF energy

	Value	Units
Total Energy	-2045.05193703	Eh
Nuclear Repulsion	2729.34935087	Eh
Electronic Energy	-4774.40128790	Eh
One Electron Energy	-8206.56952895	Eh
Two Electron Energy	3432.16824105	Eh
Potential Energy	-4084.14261221	Eh
Kinetic Energy	2039.09067518	Eh
Virial Ratio	2.00292349

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-23.32737	14.91507	-8.41230
y	-12.33622	12.47846	0.14224
z	-4.06781	3.21627	-0.85154
μ [Debye]			21.49467

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2045.05193703	Eh
Dispersion correction	-0.02495247	Eh
Final Single Point Energy	-2045.0768895	Eh
Nuclear Repulsion	2729.34935087	Eh

Report data

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