diniconazole_Z_CONF4_water

Title:	diniconazole_Z_CONF4_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/209754
Program:	Orca 4.2.1 - RELEASE
Author:	Pla Terrada, Paula
Formula:	C15H17Cl2N3O
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

38
diniconazole_Z_CONF4_water
Cl	-1.257464	0.783957	2.069074
Cl	-5.336429	-0.626474	-1.080127
O	2.785843	2.418728	-0.106953
N	1.195880	-0.690019	0.894506
N	1.694161	-0.813813	2.132161
N	0.553195	-2.657629	1.558003
C	3.739924	0.378827	-0.922487
C	2.805265	1.032040	0.125954
C	5.151465	0.932451	-0.708254
C	3.285199	0.677306	-2.349700
C	3.783059	-1.137257	-0.720908
C	1.395245	0.474691	0.124353
C	0.397217	1.023192	-0.567252
C	-1.009054	0.598762	-0.629985
C	0.522567	-1.801878	0.570263
C	-1.845206	0.459301	0.478076
C	-1.571368	0.364084	-1.885630
C	1.277235	-1.998629	2.486432
C	-3.173726	0.083055	0.350232
C	-2.890926	-0.017405	-2.042813
C	-3.682109	-0.157031	-0.914099
H	3.236922	0.816988	1.112882
H	5.854917	0.441742	-1.383462
H	5.211642	2.003811	-0.897985
H	5.498619	0.751728	0.311829
H	3.967501	0.205944	-3.059817
H	3.277266	1.744859	-2.569876
H	2.288322	0.282103	-2.553853
H	4.562827	-1.568577	-1.350977
H	2.849335	-1.625392	-1.003402
H	4.012392	-1.411951	0.311088
H	0.652038	1.860358	-1.206139
H	2.306691	2.839393	0.614930
H	0.061171	-1.954968	-0.392178
H	-0.950004	0.475960	-2.764673
H	1.509796	-2.412076	3.454818
H	-3.800735	-0.011621	1.225668
H	-3.291584	-0.200275	-3.029748

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	C16	1.726881
Cl2	C21	1.727633
O3	C8	1.406246
O3	H33	0.963151
N4	C12	1.410472
N4	N5	1.339925
N4	C15	1.339669
N5	C18	1.305038
N6	C18	1.349257
N6	C15	1.307241
C7	C8	1.549033
C7	C9	1.531288
C7	C11	1.530034
C7	C10	1.527351
C8	C12	1.516178
C8	H22	1.098454
C9	H25	1.092587
C9	H23	1.091580
C9	H24	1.089693
C10	H26	1.091780
C10	H28	1.091617
C10	H27	1.090050
C11	H31	1.092276
C11	H29	1.091358
C11	H30	1.090834
C12	C13	1.332378
C13	C14	1.470263
C13	H32	1.083493
C14	C17	1.395677
C14	C16	1.395134
C15	H34	1.078246
C16	C19	1.386676
C17	C20	1.382561
C17	H35	1.082278
C18	H36	1.078329
C19	C21	1.383701
C19	H37	1.080968
C20	C21	1.385446
C20	H38	1.080745

Solvation input


CPCM Dielectric	-0.02684130Eh
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	-1741.78896541	Eh
Nuclear Repulsion	2000.07321429	Eh
Electronic Energy	-3741.86217970	Eh
One Electron Energy	-6362.40917971	Eh
Two Electron Energy	2620.54700001	Eh
Potential Energy	-3478.71618409	Eh
Kinetic Energy	1736.92721868	Eh
Virial Ratio	2.00279905
Dispersion correction	-0.022795627	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	44.06360	-43.76802	0.29558
y	1.93395	-1.27611	0.65784
z	-13.87099	12.56213	-1.30887
μ [Debye]			3.79848

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1741.78896541	Eh
Final Single Point Energy	-1741.81176104
CPCM Dielectric	-0.0268413	Eh
Nuclear Repulsion	2000.07321429	Eh
Dispersion correction	-0.022795627	Eh

Report data

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