diniconazole_Z_CONF23_water

Title:	diniconazole_Z_CONF23_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/438157
Program:	Orca 4.2.1 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C15H17Cl2N3O
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

38
diniconazole_Z_CONF23_water
Cl	-1.103447	2.432074	-1.434901
Cl	-5.381416	-0.593629	-0.327876
O	2.765679	1.583398	1.875531
N	1.262673	-1.397178	0.444806
N	0.620367	-1.869982	-0.631712
N	1.357389	-3.561029	0.647071
C	3.655840	0.801016	-0.206745
C	2.803914	0.454808	1.039841
C	3.732773	-0.409437	-1.138120
C	5.072922	1.141751	0.261850
C	3.076243	1.986815	-0.975819
C	1.400205	-0.013524	0.705926
C	0.354893	0.808194	0.635073
C	-1.040185	0.435422	0.387453
C	1.696330	-2.421455	1.192219
C	-1.817658	1.143056	-0.527494
C	-1.661980	-0.600173	1.085157
C	0.704318	-3.161968	-0.463950
C	-3.149281	0.840511	-0.760408
C	-2.989372	-0.925925	0.876470
C	-3.721587	-0.200248	-0.050319
H	3.321494	-0.374726	1.545342
H	4.443433	-0.210879	-1.942251
H	4.074914	-1.307826	-0.618285
H	2.776503	-0.635127	-1.610743
H	5.513101	0.321142	0.833392
H	5.102631	2.037006	0.882353
H	5.718972	1.321305	-0.599453
H	3.028414	2.892229	-0.370273
H	2.074113	1.782197	-1.356366
H	3.707794	2.208225	-1.838501
H	0.556901	1.863258	0.774951
H	2.312660	1.342149	2.690899
H	2.226905	-2.293538	2.122199
H	-1.101579	-1.155629	1.825845
H	0.284598	-3.850844	-1.179859
H	-3.723134	1.403018	-1.483398
H	-3.445617	-1.730502	1.435621

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	C16	1.730622
Cl2	C21	1.728242
O3	H33	0.963458
O3	C8	1.404833
N4	C15	1.340085
N4	N5	1.339773
N4	C12	1.414778
N5	C18	1.305534
N6	C15	1.307936
N6	C18	1.349118
C7	C10	1.530948
C7	C8	1.549069
C7	C9	1.529240
C7	C11	1.527589
C8	H22	1.100703
C8	C12	1.516982
C9	H24	1.092882
C9	H25	1.090303
C9	H23	1.091371
C10	H27	1.089673
C10	H28	1.091542
C10	H26	1.092619
C11	H29	1.090297
C11	H31	1.091833
C11	H30	1.091306
C12	C13	1.331510
C13	H32	1.083297
C13	C14	1.465100
C14	C16	1.393678
C14	C17	1.394947
C15	H34	1.078302
C16	C19	1.385281
C17	H35	1.082220
C17	C20	1.382619
C18	H36	1.078536
C19	C21	1.383814
C19	H37	1.080942
C20	H38	1.080811
C20	C21	1.386248

Solvation input


CPCM Dielectric	-0.03070904Eh
Parameters:
Epsilon	78.3550
Refrac	1.0000
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
O	1.5200
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1741.78968067	Eh
Nuclear Repulsion	1977.63458879	Eh
Electronic Energy	-3719.42426946	Eh
One Electron Energy	-6317.70710972	Eh
Two Electron Energy	2598.28284025	Eh
Potential Energy	-3478.70200964	Eh
Kinetic Energy	1736.91232896	Eh
Virial Ratio	2.00280806
Dispersion correction	-0.022327922	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	43.58380	-42.80412	0.77968
y	1.02650	-0.88803	0.13847
z	3.44584	-1.97780	1.46804
μ [Debye]			4.23972

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1741.78968067	Eh
Final Single Point Energy	-1741.8120086
CPCM Dielectric	-0.03070904	Eh
Nuclear Repulsion	1977.63458879	Eh
Dispersion correction	-0.022327922	Eh

Report data

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