azaconazole_CONF1_octanol

Title:	azaconazole_CONF1_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/210708
Program:	Orca 4.2.1 - RELEASE
Author:	Pla Terrada, Paula
Formula:	C12H11Cl2N3O2
Calculation type:	Single point
Method:

JOB |

Atomic coordinates [Å]

30
azaconazole_CONF1_octanol
Cl	0.004582	-1.711686	2.176757
Cl	4.363896	-0.526608	-0.651776
O	-2.224278	-0.121215	-1.410097
O	-2.224269	-1.658276	0.192018
N	-1.461911	1.877268	0.640961
N	-0.352754	2.194036	1.313539
N	-0.837983	3.781533	-0.187695
C	-1.666048	-0.435002	-0.165783
C	-2.123668	0.616489	0.849927
C	-0.141851	-0.502919	-0.272456
C	-2.482441	-1.345005	-2.090480
C	-2.307517	-2.412928	-1.004526
C	0.669542	-1.041145	0.724122
C	0.494506	0.036494	-1.385541
C	2.051265	-1.056391	0.616425
C	1.872700	0.036624	-1.521289
C	-1.735365	2.828795	-0.256987
C	2.640582	-0.514164	-0.512399
C	-0.016314	3.342807	0.787177
H	-1.908132	0.291234	1.864807
H	-3.201648	0.752707	0.761308
H	-1.787195	-1.490025	-2.920792
H	-3.496355	-1.308799	-2.490422
H	-3.154590	-3.093254	-0.927965
H	-1.400608	-3.004859	-1.160743
H	-0.095813	0.477572	-2.176063
H	2.655985	-1.481890	1.405313
H	2.331283	0.463772	-2.402152
H	-2.587567	2.790437	-0.916985
H	0.852803	3.887982	1.121502

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	1.732612
Cl2	C18	1.728986
O3	C11	1.423809
O3	C8	1.399429
O4	C12	1.417091
O4	C8	1.391413
N5	C9	1.439150
N5	C17	1.336597
N5	N6	1.335265
N6	C19	1.307640
N7	C19	1.348331
N7	C17	1.310651
C8	C9	1.531900
C8	C10	1.529434
C9	H21	1.090160
C9	H20	1.087303
C10	C13	1.393274
C10	C14	1.390998
C11	C12	1.533086
C11	H22	1.092619
C11	H23	1.090544
C12	H25	1.094198
C12	H24	1.089145
C13	C15	1.385998
C14	C16	1.384863
C14	H26	1.080718
C15	C18	1.384033
C15	H27	1.081240
C16	C18	1.382342
C16	H28	1.081052
C17	H29	1.078572
C19	H30	1.079052

Solvation input


CPCM Dielectric	-0.02370414Eh
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	-1699.08509276	Eh
Nuclear Repulsion	1768.26696522	Eh
Electronic Energy	-3467.35205798	Eh
One Electron Energy	-5846.88645185	Eh
Two Electron Energy	2379.53439386	Eh
Potential Energy	-3393.66216283	Eh
Kinetic Energy	1694.57707007	Eh
Virial Ratio	2.00266026
Dispersion correction	-0.017521360	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-17.05003	15.65375	-1.39628
y	1.53800	-3.01858	-1.48058
z	-9.42762	8.12370	-1.30393
μ [Debye]			6.14356

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1699.08509276	Eh
CPCM Dielectric	-0.02370414	Eh
Nuclear Repulsion	1768.26696522	Eh
Dispersion correction	-0.017521360	Eh

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