difenoconazole_RR_CONF18_gas

Title:	difenoconazole_RR_CONF18_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/210252
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_CONF18_gas
Cl	2.589654	0.201882	-2.834084
Cl	-6.699215	0.877616	1.225195
O	3.450933	-0.588728	1.523158
O	4.306109	-0.454890	-0.526750
O	-2.014582	-1.254170	-1.570084
N	1.988150	2.026445	0.757770
N	1.604261	1.963833	2.035965
N	-0.095110	2.648336	0.741852
C	3.224992	-0.053612	0.251728
C	4.302466	-1.721786	1.403837
C	3.247344	1.486808	0.322974
C	4.620567	-1.756588	-0.095851
C	1.877314	-0.523792	-0.292512
C	3.645121	-2.982665	1.921426
C	1.496787	-0.389272	-1.625106
C	0.898992	-0.949067	0.603916
C	0.199618	-0.642661	-2.044119
C	-0.399165	-1.209499	0.211740
C	-0.752062	-1.034992	-1.118713
C	0.957469	2.425163	-0.002367
C	0.354398	2.351015	1.981185
C	-3.068199	-0.728672	-0.874747
C	-3.003497	0.502311	-0.232769
C	-4.246899	-1.459543	-0.874663
C	-4.126295	0.991723	0.414983
C	-5.369377	-0.962507	-0.233794
C	-5.303252	0.260437	0.413993
H	5.207605	-1.517285	1.985721
H	3.460617	1.884019	-0.668803
H	4.033819	1.809958	1.003584
H	5.669747	-1.955403	-0.313029
H	4.009054	-2.505987	-0.615468
H	4.333301	-3.825662	1.838998
H	2.745384	-3.225576	1.354551
H	3.373297	-2.882846	2.971694
H	1.157381	-1.046541	1.648233
H	-0.078065	-0.512292	-3.081109
H	-1.134001	-1.520379	0.942371
H	1.024297	2.540283	-1.073571
H	-0.256051	2.429468	2.866943
H	-2.095437	1.093752	-0.221111
H	-4.285693	-2.414900	-1.380917
H	-4.077810	1.949566	0.913913
H	-6.288952	-1.530925	-0.233556

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	1.733623
Cl2	C27	1.728488
O3	C10	1.422381
O3	C9	1.397831
O4	C12	1.406761
O4	C9	1.391354
O5	C22	1.367388
O5	C19	1.358577
N6	C11	1.437298
N6	C20	1.341301
N6	N7	1.336066
N7	C21	1.309606
N8	C21	1.351445
N8	C20	1.308278
C9	C11	1.542229
C9	C13	1.527581
C10	C12	1.533448
C10	C14	1.513214
C10	H28	1.095302
C11	H29	1.089442
C11	H30	1.089128
C12	H32	1.097975
C12	H31	1.089712
C13	C16	1.393397
C13	C15	1.392373
C14	H33	1.091343
C14	H34	1.090816
C14	H35	1.089456
C15	C17	1.386516
C16	C18	1.380883
C16	H36	1.080215
C17	C19	1.384195
C17	H37	1.081412
C18	C19	1.387478
C18	H38	1.081874
C20	H39	1.079443
C21	H40	1.078596
C22	C23	1.389835
C22	C24	1.386905
C23	C25	1.385562
C23	H41	1.083749
C24	C26	1.384816
C24	H42	1.081899
C25	C27	1.385644
C25	H43	1.081085
C26	C27	1.385494
C26	H44	1.081072

Total SCF energy

	Value	Units
Total Energy	-2044.66655089	Eh
Nuclear Repulsion	2832.88238759	Eh
Electronic Energy	-4877.54893847	Eh
One Electron Energy	-8436.18701021	Eh
Two Electron Energy	3558.63807174	Eh
Potential Energy	-4083.38800504	Eh
Kinetic Energy	2038.72145416	Eh
Virial Ratio	2.00291609
Dispersion correction	-0.027889681	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	21.55199	-20.22127	1.33071
y	-12.19067	11.05389	-1.13678
z	9.85158	-9.99187	-0.14029
μ [Debye]			4.46283

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2044.66655089	Eh
Final Single Point Energy	-2044.69444057
Nuclear Repulsion	2832.88238759	Eh
Dispersion correction	-0.027889681	Eh

Report data

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