diniconazole_Z_CONF3_water

Title:	diniconazole_Z_CONF3_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/466486
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_CONF3_water
Cl	1.133150	-2.816633	-0.314001
Cl	5.369989	0.431641	0.153819
O	-3.466937	1.289679	-1.135813
N	-1.187633	1.219524	0.441847
N	-0.598046	0.846587	1.598642
N	-1.009565	2.984634	1.587176
C	-3.654553	-0.892588	0.016572
C	-2.876765	0.019424	-0.967714
C	-5.047495	-1.136684	-0.574433
C	-3.806333	-0.275973	1.406492
C	-2.935971	-2.236409	0.121684
C	-1.439090	0.267723	-0.594767
C	-0.411538	-0.376932	-1.135098
C	1.003885	-0.166037	-0.807264
C	-1.437696	2.512019	0.427093
C	1.817431	-1.233954	-0.435995
C	1.588935	1.096483	-0.885532
C	-0.499340	1.938284	2.283333
C	3.158904	-1.068271	-0.136936
C	2.926792	1.292848	-0.592463
C	3.698770	0.204709	-0.218186
H	-2.842116	-0.519172	-1.924032
H	-5.579536	-1.878894	0.022506
H	-5.669298	-0.238647	-0.579746
H	-4.990326	-1.515472	-1.597351
H	-2.867226	-0.252203	1.958949
H	-4.501811	-0.873040	1.999310
H	-4.205171	0.738934	1.368857
H	-3.519253	-2.924170	0.735983
H	-1.950268	-2.145077	0.579836
H	-2.806144	-2.701142	-0.858525
H	-0.647863	-1.134301	-1.874391
H	-4.370562	1.179331	-1.452224
H	-1.862872	3.089286	-0.375916
H	0.994128	1.943381	-1.202573
H	-0.077878	2.021648	3.270851
H	3.765926	-1.912767	0.158840
H	3.358323	2.281248	-0.664060
H	-1.053563	3.954075	1.883760

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	1.728582
Cl2	C21	1.727095
O3	C8	1.410712
O3	H33	0.963759
N4	C15	1.316546
N4	N5	1.350877
N4	C12	1.429589
N5	C18	1.292419
N6	C15	1.323803
N6	C18	1.356397
N6	H39	1.014748
C7	C9	1.532696
C7	C11	1.527502
C7	C10	1.528113
C7	C8	1.550980
C8	H22	1.098103
C8	C12	1.505872
C9	H23	1.090999
C9	H25	1.092296
C9	H24	1.092308
C10	H26	1.089815
C10	H28	1.091112
C10	H27	1.091610
C11	H30	1.090805
C11	H29	1.091145
C11	H31	1.092539
C12	C13	1.327931
C13	C14	1.468119
C13	H32	1.084441
C14	C16	1.392891
C14	C17	1.393688
C15	H34	1.076492
C16	C19	1.384354
C17	C20	1.383586
C17	H35	1.082380
C18	H36	1.076927
C19	H37	1.081264
C19	C21	1.385112
C20	H38	1.080870
C20	C21	1.385669

Solvation input


CPCM Dielectric	-0.11459889Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
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	-1742.24125694	Eh
Nuclear Repulsion	2009.76024861	Eh
Electronic Energy	-3752.00150555	Eh
One Electron Energy	-6360.53086228	Eh
Two Electron Energy	2608.52935674	Eh
Potential Energy	-3479.48533406	Eh
Kinetic Energy	1737.24407712	Eh
Virial Ratio	2.00287650

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-45.29624	41.92817	-3.36807
y	2.18687	2.66303	4.84989
z	1.43584	-0.40688	1.02896
μ [Debye]			15.23471

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1742.24125694	Eh
Dispersion correction	-0.02334108	Eh
Final Single Point Energy	-1742.26459802	Eh
CPCM Dielectric	-0.11459889	Eh
Nuclear Repulsion	2009.76024861	Eh

Report data

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