azaconazole_CONF20_water

Title:	azaconazole_CONF20_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/465185
Program:	Orca 5.0.2 - RELEASE
Author:	Alcamí, Manuel
Formula:	C12H12Cl2N3O2
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

31
azaconazole_CONF20_water
Cl	-0.064257	0.074498	2.805432
Cl	-4.410663	-0.956760	-0.089534
O	1.504413	1.839303	-1.037226
O	1.490319	2.024003	1.210503
N	1.988572	-1.081552	-0.629741
N	2.274607	-0.961944	-1.939053
N	1.190236	-2.808870	-1.545090
C	1.254877	1.140950	0.149522
C	2.266439	-0.011208	0.306587
C	-0.180151	0.624028	0.122799
C	2.121386	3.078861	-0.710834
C	1.585882	3.339548	0.676159
C	-0.831093	0.130201	1.252903
C	-0.879382	0.582508	-1.081091
C	-2.129896	-0.353082	1.197026
C	-2.173399	0.098301	-1.166484
C	1.322387	-2.187464	-0.382989
C	-2.791481	-0.360316	-0.017638
C	1.783921	-2.029318	-2.481431
H	2.230856	-0.436355	1.307231
H	3.277890	0.350981	0.127063
H	1.820486	3.825061	-1.444471
H	3.211397	2.987389	-0.720370
H	2.258184	3.923887	1.301957
H	0.605580	3.824716	0.653058
H	-0.413776	0.942736	-1.986309
H	-2.613599	-0.718737	2.092008
H	-2.685587	0.086816	-2.118169
H	0.968212	-2.531615	0.575291
H	1.835655	-2.281719	-3.526787
H	0.733011	-3.702235	-1.691178

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	C13	1.732480
Cl2	C18	1.727039
O3	C8	1.399406
O3	C11	1.422565
O4	C8	1.400320
O4	C12	1.423135
N5	C17	1.314432
N5	C9	1.448985
N5	N6	1.345518
N6	C19	1.293922
N7	H31	1.014149
N7	C19	1.355322
N7	C17	1.324420
C8	C9	1.541232
C8	C10	1.525525
C9	H21	1.089240
C9	H20	1.087798
C10	C14	1.392838
C10	C13	1.394534
C11	C12	1.509461
C11	H22	1.088843
C11	H23	1.093884
C12	H24	1.088607
C12	H25	1.094035
C13	C15	1.386930
C14	C16	1.384279
C14	H26	1.079802
C15	C18	1.383169
C15	H27	1.081048
C16	H28	1.080820
C16	C18	1.382824
C17	H29	1.078045
C19	H30	1.076639

Solvation input


CPCM Dielectric	-0.11675088Eh
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	-1699.53066538	Eh
Nuclear Repulsion	1782.42561958	Eh
Electronic Energy	-3481.95628496	Eh
One Electron Energy	-5854.37233537	Eh
Two Electron Energy	2372.41605040	Eh
Potential Energy	-3394.44496500	Eh
Kinetic Energy	1694.91429961	Eh
Virial Ratio	2.00272366

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	16.81004	-13.94396	2.86608
y	6.59507	-10.07644	-3.48137
z	-9.05549	6.86139	-2.19411
μ [Debye]			12.74667

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1699.53066538	Eh
Dispersion correction	-0.01778517	Eh
Final Single Point Energy	-1699.54845055	Eh
CPCM Dielectric	-0.11675088	Eh
Nuclear Repulsion	1782.42561958	Eh

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