azaconazole_CONF11_water

Title:	azaconazole_CONF11_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/210692
Program:	Orca 4.2.1 - RELEASE
Author:	Pla Terrada, Paula
Formula:	C12H11Cl2N3O2
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

30
azaconazole_CONF11_water
Cl	0.166726	-1.943323	2.055604
Cl	4.533468	-0.402498	-0.571093
O	-2.016020	-0.128600	-1.430274
O	-2.035248	-1.762429	0.121334
N	-1.468020	1.822261	0.639910
N	-2.161351	2.683981	-0.109664
N	-0.173846	3.559934	0.457029
C	-1.493261	-0.503722	-0.190932
C	-1.941567	0.487469	0.902864
C	0.023283	-0.543411	-0.293337
C	-3.241157	-0.825505	-1.597027
C	-2.951150	-2.137724	-0.902955
C	0.831433	-1.141782	0.672099
C	0.664978	0.112433	-1.340900
C	2.215895	-1.110442	0.590799
C	2.044274	0.165922	-1.442356
C	-0.286331	2.354387	0.955923
C	2.810115	-0.453873	-0.471471
C	-1.348700	3.704389	-0.183674
H	-1.576609	0.174252	1.879654
H	-3.029371	0.516411	0.960174
H	-3.442862	-0.928437	-2.661646
H	-4.072480	-0.286021	-1.132172
H	-3.834024	-2.587844	-0.450464
H	-2.489806	-2.862297	-1.579295
H	0.082124	0.605917	-2.104534
H	2.816540	-1.587929	1.352085
H	2.506417	0.688592	-2.267668
H	0.445495	1.846599	1.564551
H	-1.618578	4.599641	-0.721179

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	1.731586
Cl2	C18	1.726994
O3	C11	1.419311
O3	C8	1.396410
O4	C12	1.424391
O4	C8	1.405562
N5	C9	1.440507
N5	N6	1.336088
N5	C17	1.333946
N6	C19	1.306565
N7	C19	1.345975
N7	C17	1.309539
C8	C9	1.542669
C8	C10	1.520516
C9	H21	1.089697
C9	H20	1.088769
C10	C13	1.393995
C10	C14	1.392585
C11	C12	1.512534
C11	H23	1.094637
C11	H22	1.088436
C12	H25	1.093289
C12	H24	1.089414
C13	C15	1.387201
C14	C16	1.384056
C14	H26	1.079992
C15	C18	1.382967
C15	H27	1.080891
C16	C18	1.383212
C16	H28	1.080694
C17	H29	1.078817
C19	H30	1.078528

Solvation input


CPCM Dielectric	-0.02764383Eh
Parameters:
Epsilon	78.3550
Refrac	1.0000
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	-1699.07746110	Eh
Nuclear Repulsion	1753.58298753	Eh
Electronic Energy	-3452.66044862	Eh
One Electron Energy	-5817.31660786	Eh
Two Electron Energy	2364.65615924	Eh
Potential Energy	-3393.67846839	Eh
Kinetic Energy	1694.60100730	Eh
Virial Ratio	2.00264160
Dispersion correction	-0.017071794	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-19.77834	18.48234	-1.29600
y	3.30621	-4.71297	-1.40676
z	-6.86499	6.51946	-0.34553
μ [Debye]			4.94049

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1699.0774611	Eh
Final Single Point Energy	-1699.09453289
CPCM Dielectric	-0.02764383	Eh
Nuclear Repulsion	1753.58298753	Eh
Dispersion correction	-0.017071794	Eh

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