azaconazole_CONF2_octanol

Title:	azaconazole_CONF2_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/438771
Program:	Orca 4.2.1 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C12H11Cl2N3O2
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

30
azaconazole_CONF2_octanol
Cl	-0.037714	-0.468151	2.060265
Cl	4.459181	-0.968722	-0.725436
O	-2.046374	-0.856087	-1.950230
O	-2.246194	-0.887749	0.254118
N	-1.470995	1.960561	0.293883
N	-0.263999	2.529914	0.309457
N	-1.334023	2.906535	2.240536
C	-1.554121	-0.270663	-0.778648
C	-1.934848	1.208318	-0.840015
C	-0.037978	-0.472946	-0.687687
C	-2.339506	-2.214654	-1.646933
C	-2.366571	-2.251718	-0.112506
C	0.692191	-0.566589	0.495751
C	0.681609	-0.518092	-1.880536
C	2.071719	-0.728964	0.488226
C	2.056599	-0.662909	-1.916531
C	-2.097283	2.191813	1.450988
C	2.742296	-0.774330	-0.719541
C	-0.224361	3.080366	1.495735
H	-3.021172	1.289426	-0.892904
H	-1.519652	1.660093	-1.740067
H	-1.578055	-2.882528	-2.056585
H	-3.300189	-2.466836	-2.096381
H	-3.301180	-2.636560	0.293743
H	-1.543132	-2.846596	0.294008
H	0.155771	-0.438431	-2.822506
H	2.612210	-0.809165	1.421330
H	2.576211	-0.692154	-2.864428
H	-3.091540	1.830916	1.664036
H	0.634617	3.640283	1.832661

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	C13	1.729207
Cl2	C18	1.727865
O3	C8	1.399156
O3	C11	1.422540
O4	C12	1.417503
O4	C8	1.387936
N5	C17	1.335892
N5	C9	1.437621
N5	N6	1.334633
N6	C19	1.308367
N7	C19	1.347700
N7	C17	1.310259
C8	C9	1.528432
C8	C10	1.532280
C9	H21	1.089303
C9	H20	1.090631
C10	C14	1.393819
C10	C13	1.393715
C11	C12	1.535113
C11	H22	1.092556
C11	H23	1.090189
C12	H24	1.089328
C12	H25	1.094160
C13	C15	1.389072
C14	H26	1.081739
C14	C16	1.383064
C15	C18	1.382184
C15	H27	1.081317
C16	C18	1.383973
C16	H28	1.081370
C17	H29	1.078973
C19	H30	1.079291

Solvation input


CPCM Dielectric	-0.02461942Eh
Parameters:
Epsilon	9.8629
Refrac	1.0000
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	-1699.08283981	Eh
Nuclear Repulsion	1779.42585294	Eh
Electronic Energy	-3478.50869275	Eh
One Electron Energy	-5869.41438571	Eh
Two Electron Energy	2390.90569296	Eh
Potential Energy	-3393.66776121	Eh
Kinetic Energy	1694.58492141	Eh
Virial Ratio	2.00265429
Dispersion correction	-0.017667709	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-16.83805	15.53591	-1.30214
y	-2.05189	0.38306	-1.66883
z	-8.26389	6.68275	-1.58114
μ [Debye]			6.71561

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1699.08283981	Eh
Final Single Point Energy	-1699.10050751
CPCM Dielectric	-0.02461942	Eh
Nuclear Repulsion	1779.42585294	Eh
Dispersion correction	-0.017667709	Eh

Report data

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