azaconazole_CONF14_octanol

Title:	azaconazole_CONF14_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/465171
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_CONF14_octanol
Cl	-0.916607	-1.485672	2.272192
Cl	-4.412118	1.118983	-0.787872
O	1.202480	-2.360807	0.410151
O	1.875305	-0.999971	-1.254851
N	2.056705	1.209944	0.470213
N	3.101642	1.579629	-0.288608
N	1.707421	3.228978	-0.033671
C	1.179388	-1.042573	-0.044171
C	1.934363	-0.147406	0.962661
C	-0.256724	-0.565520	-0.221896
C	2.178772	-3.068671	-0.345674
C	2.144970	-2.335848	-1.666065
C	-1.235053	-0.694640	0.764701
C	-0.614241	0.101159	-1.390172
C	-2.513689	-0.186277	0.595667
C	-1.883928	0.618962	-1.583778
C	1.203127	2.197294	0.627474
C	-2.825190	0.471812	-0.581503
C	2.876131	2.817815	-0.584905
H	2.942895	-0.527425	1.121655
H	1.426916	-0.114562	1.924258
H	1.877562	-4.113115	-0.414316
H	3.163246	-3.013451	0.130075
H	3.092773	-2.353785	-2.202179
H	1.353878	-2.709198	-2.323455
H	0.115281	0.226931	-2.177588
H	-3.254617	-0.303432	1.374689
H	-2.125879	1.130309	-2.505199
H	0.284205	2.173206	1.191077
H	3.516969	3.447455	-1.178925
H	1.292061	4.152019	-0.097245

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	1.731955
Cl2	C18	1.726198
O3	C8	1.394519
O3	C11	1.423197
O4	C12	1.423511
O4	C8	1.397090
N5	C9	1.449093
N5	N6	1.343268
N5	C17	1.314605
N6	C19	1.292962
N7	H31	1.014185
N7	C19	1.356022
N7	C17	1.325065
C8	C10	1.523674
C8	C9	1.544352
C9	H20	1.089417
C9	H21	1.087773
C10	C14	1.391815
C10	C13	1.395411
C11	H23	1.094795
C11	H22	1.089175
C11	C12	1.510498
C12	H24	1.089069
C12	H25	1.094248
C13	C15	1.386332
C14	C16	1.384813
C14	H26	1.080761
C15	H27	1.081469
C15	C18	1.384140
C16	H28	1.081218
C16	C18	1.382817
C17	H29	1.078261
C19	H30	1.077024

Solvation input


CPCM Dielectric	-0.10397849Eh
Parameters:
Epsilon	9.8629
Refrac	1.4295
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
O	1.6280
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1699.53319537	Eh
Nuclear Repulsion	1768.40337003	Eh
Electronic Energy	-3467.93656541	Eh
One Electron Energy	-5826.31035673	Eh
Two Electron Energy	2358.37379133	Eh
Potential Energy	-3394.45604118	Eh
Kinetic Energy	1694.92284580	Eh
Virial Ratio	2.00272009

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	20.17311	-16.79160	3.38152
y	-1.21898	5.29241	4.07342
z	-6.68006	6.51100	-0.16906
μ [Debye]			13.46338

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1699.53319537	Eh
Dispersion correction	-0.01730932	Eh
Final Single Point Energy	-1699.55050469	Eh
CPCM Dielectric	-0.10397849	Eh
Nuclear Repulsion	1768.40337003	Eh

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