difenoconazole_RR_CONF40_gas

Title:	difenoconazole_RR_CONF40_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/465201
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_CONF40_gas
Cl	2.580920	-1.811608	-0.812761
Cl	-7.500281	1.001170	0.806242
O	3.490139	0.961204	-1.209223
O	2.292948	2.706338	-0.543286
O	-2.314635	-1.545264	-0.133279
N	3.844867	0.111531	1.445437
N	4.887048	-0.389778	0.773594
N	4.408838	-1.788213	2.371606
C	2.558235	1.377840	-0.253961
C	3.272901	1.721187	-2.411765
C	3.254813	1.396218	1.117539
C	2.271862	2.796148	-1.957839
C	1.279917	0.544974	-0.236753
C	2.770075	0.854371	-3.542168
C	1.191919	-0.830440	-0.462629
C	0.085205	1.200032	0.060004
C	-0.014582	-1.502972	-0.421652
C	-1.135754	0.554388	0.110127
C	-1.189959	-0.812587	-0.141159
C	3.584862	-0.757147	2.413421
C	5.190775	-1.550635	1.338798
C	-3.524044	-0.923069	0.092843
C	-3.997671	-0.798393	1.387431
C	-4.262972	-0.466229	-0.984536
C	-5.229402	-0.203389	1.608552
C	-5.495445	0.127032	-0.764141
C	-5.971181	0.260312	0.531978
H	4.233492	2.168681	-2.678868
H	2.542250	1.629975	1.906387
H	4.042230	2.152380	1.127766
H	2.563454	3.806081	-2.241013
H	1.267928	2.596870	-2.347986
H	1.810436	0.396462	-3.302438
H	3.478174	0.064237	-3.785855
H	2.637243	1.461584	-4.438430
H	0.102093	2.265393	0.246770
H	-0.054605	-2.566735	-0.613321
H	-2.029321	1.120060	0.333901
H	2.799447	-0.601226	3.136657
H	5.983289	-2.188611	0.979538
H	-3.418239	-1.175413	2.220011
H	-3.888222	-0.585309	-1.992678
H	-5.612974	-0.106079	2.614416
H	-6.085305	0.479654	-1.598396
H	5.135306	0.004092	-0.129247

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	1.736262
Cl2	C27	1.721115
O3	C10	1.439053
O3	C9	1.398054
O4	C9	1.385277
O4	C12	1.417558
O5	C19	1.342302
O5	C22	1.378741
N6	C20	1.326347
N6	N7	1.337470
N6	C11	1.451241
N7	H45	1.015819
N7	C21	1.326384
N8	C21	1.317027
N8	C20	1.320523
C9	C11	1.538366
C9	C13	1.525798
C10	H28	1.092854
C10	C12	1.537423
C10	C14	1.510634
C11	H30	1.091747
C11	H29	1.088425
C12	H31	1.088659
C12	H32	1.095358
C13	C16	1.394454
C13	C15	1.396613
C14	H33	1.089981
C14	H34	1.088623
C14	H35	1.090705
C15	C17	1.381891
C16	C18	1.382067
C16	H36	1.081740
C17	C19	1.391696
C17	H37	1.081633
C18	H38	1.080982
C18	C19	1.390936
C20	H39	1.079008
C21	H40	1.078962
C22	C23	1.384133
C22	C24	1.384002
C23	C25	1.385672
C23	H41	1.082162
C24	H42	1.082113
C24	C26	1.385468
C25	H43	1.080907
C25	C27	1.387179
C26	H44	1.080860
C26	C27	1.387088

Total SCF energy

	Value	Units
Total Energy	-2045.03859244	Eh
Nuclear Repulsion	2791.55758271	Eh
Electronic Energy	-4836.59617514	Eh
One Electron Energy	-8329.13541234	Eh
Two Electron Energy	3492.53923719	Eh
Potential Energy	-4084.12327942	Eh
Kinetic Energy	2039.08468698	Eh
Virial Ratio	2.00291989

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	20.70029	-15.16479	5.53550
y	10.54314	-9.67270	0.87044
z	-9.65963	10.03554	0.37592
μ [Debye]			14.27503

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2045.03859244	Eh
Dispersion correction	-0.02653559	Eh
Final Single Point Energy	-2045.06512803	Eh
Nuclear Repulsion	2791.55758271	Eh

Report data

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