diniconazole_Z_CONF1_gas

Title:	diniconazole_Z_CONF1_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/466470
Program:	Orca 5.0.2 - RELEASE
Author:	Alcamí, Manuel
Formula:	C15H18Cl2N3O
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

39
diniconazole_Z_CONF1_gas
Cl	1.017166	1.659432	-1.517383
Cl	5.507439	-0.435806	0.458796
O	-3.318993	0.473032	-1.399964
N	-1.206671	0.797545	0.396857
N	-1.818619	1.958489	0.128659
N	-0.551066	2.279247	1.867950
C	-3.672282	-1.326148	0.271817
C	-2.777474	-0.709342	-0.830928
C	-3.003760	-2.603228	0.780527
C	-5.014260	-1.700273	-0.371422
C	-3.932089	-0.378549	1.444057
C	-1.368093	-0.359224	-0.419136
C	-0.299976	-1.071538	-0.773818
C	1.119078	-0.848384	-0.468674
C	-0.438666	1.031022	1.461164
C	1.811549	0.329776	-0.754013
C	1.842888	-1.904506	0.087991
C	-1.410967	2.833376	1.031680
C	3.160236	0.461780	-0.471907
C	3.185763	-1.790093	0.387715
C	3.840515	-0.599008	0.106600
H	-2.667731	-1.473379	-1.611386
H	-2.803061	-3.310514	-0.027408
H	-2.061593	-2.402310	1.292697
H	-3.654035	-3.109508	1.493464
H	-5.613491	-0.829611	-0.649325
H	-5.623154	-2.266015	0.333353
H	-4.884914	-2.327627	-1.256171
H	-4.655844	-0.827699	2.124453
H	-4.355286	0.575544	1.126424
H	-3.038753	-0.184685	2.039705
H	-0.514794	-1.975237	-1.334307
H	-2.520423	1.966259	-0.615986
H	0.176202	0.268327	1.912606
H	1.337009	-2.839461	0.294269
H	-1.757765	3.854591	1.059576
H	3.678861	1.378855	-0.713436
H	3.722696	-2.620114	0.824085
H	-4.190528	0.294458	-1.766802

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	C16	1.726778
Cl2	C21	1.711523
O3	C8	1.419526
O3	H39	0.962306
N4	C12	1.424786
N4	C15	1.333076
N4	N5	1.339478
N5	H33	1.023272
N5	C18	1.321762
N6	C15	1.317640
N6	C18	1.321301
C7	C9	1.528607
C7	C10	1.534481
C7	C11	1.529572
C7	C8	1.548282
C8	H22	1.097684
C8	C12	1.509473
C9	H24	1.091038
C9	H25	1.089705
C9	H23	1.092379
C10	H26	1.092868
C10	H28	1.092284
C10	H27	1.089736
C11	H31	1.091068
C11	H30	1.090999
C11	H29	1.090182
C12	C13	1.331940
C13	C14	1.468545
C13	H32	1.084881
C14	C17	1.396127
C14	C16	1.396064
C15	H34	1.078687
C16	C19	1.384184
C17	C20	1.380666
C17	H35	1.082869
C18	H36	1.078855
C19	H37	1.080895
C19	C21	1.386622
C20	C21	1.387951
C20	H38	1.080579

Total SCF energy

	Value	Units
Total Energy	-1742.14464584	Eh
Nuclear Repulsion	2029.15760720	Eh
Electronic Energy	-3771.30225304	Eh
One Electron Energy	-6398.03364165	Eh
Two Electron Energy	2626.73138861	Eh
Potential Energy	-3479.42872880	Eh
Kinetic Energy	1737.28408297	Eh
Virial Ratio	2.00279779

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-46.02463	42.87571	-3.14892
y	-16.53623	16.58197	0.04575
z	5.83526	-5.80484	0.03042
μ [Debye]			8.00515

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1742.14464584	Eh
Dispersion correction	-0.02366234	Eh
Final Single Point Energy	-1742.16830818	Eh
Nuclear Repulsion	2029.1576072	Eh

Report data

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