hexaconazole_CONF16_water

Title:	hexaconazole_CONF16_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/208945
Program:	Orca 4.2.1 - RELEASE
Author:	Pla Terrada, Paula
Formula:	C14H17Cl2N3O
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

37
hexaconazole_CONF16_water
Cl	-0.345103	0.600464	-2.327085
Cl	-1.913797	5.047873	0.109908
O	0.144710	-0.892949	1.993893
N	-0.618607	-3.005172	0.070473
N	-0.287012	-3.611284	1.216910
N	0.145333	-4.951357	-0.524737
C	0.033570	-0.677291	0.602346
C	1.408297	-0.925685	-0.047768
C	-1.049707	-1.626473	0.043564
C	2.454493	0.124927	0.303308
C	-0.456803	0.759436	0.424117
C	3.844542	-0.207585	-0.232941
C	-0.649670	1.389437	-0.808426
C	-0.738742	1.529005	1.553019
C	4.453354	-1.474699	0.350953
C	-1.097215	2.698574	-0.914156
C	-1.180740	2.838782	1.479169
C	-0.341368	-3.809691	-0.952630
C	-1.358821	3.416722	0.236998
C	0.162357	-4.771045	0.806212
H	1.322199	-1.008476	-1.131811
H	1.752165	-1.906227	0.294923
H	-1.300745	-1.399723	-0.988620
H	-1.960986	-1.524409	0.633292
H	2.151479	1.095424	-0.098645
H	2.507603	0.245346	1.389239
H	4.505742	0.635280	-0.016707
H	3.805254	-0.287660	-1.323524
H	0.268514	-1.843959	2.135265
H	-0.608771	1.100562	2.534035
H	4.467752	-1.439855	1.442352
H	3.905966	-2.371549	0.058035
H	5.482420	-1.605728	0.014054
H	-1.235729	3.146524	-1.888028
H	-1.381082	3.391925	2.385910
H	-0.518800	-3.533873	-1.980176
H	0.512333	-5.517900	1.501077

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	1.738265
Cl2	C19	1.727658
O3	C7	1.412538
O3	H29	0.969399
N4	C9	1.444778
N4	N5	1.338523
N4	C18	1.330734
N5	C20	1.309829
N6	C20	1.343215
N6	C18	1.312772
C7	C9	1.544886
C7	C8	1.540851
C7	C11	1.528534
C8	C10	1.523669
C8	H22	1.094141
C8	H21	1.090604
C9	H24	1.090241
C9	H23	1.086204
C10	C12	1.526553
C10	H26	1.093877
C10	H25	1.093274
C11	C13	1.397591
C11	C14	1.395043
C12	C15	1.522223
C12	H28	1.094224
C12	H27	1.092870
C13	C16	1.387557
C14	C17	1.384316
C14	H30	1.078354
C15	H31	1.092050
C15	H32	1.090768
C15	H33	1.090709
C16	C19	1.381785
C16	H34	1.080866
C17	C19	1.381563
C17	H35	1.080872
C18	H36	1.078614
C20	H37	1.078477

Solvation input


CPCM Dielectric	-0.02218775Eh
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	-1703.70507845	Eh
Nuclear Repulsion	1857.44495553	Eh
Electronic Energy	-3561.15003398	Eh
One Electron Energy	-6026.48314081	Eh
Two Electron Energy	2465.33310683	Eh
Potential Energy	-3402.68297646	Eh
Kinetic Energy	1698.97789801	Eh
Virial Ratio	2.00278237
Dispersion correction	-0.020462452	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	25.18611	-25.41084	-0.22473
y	-19.78150	20.06894	0.28744
z	7.53097	-7.95860	-0.42763
μ [Debye]			1.42882

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1703.70507845	Eh
Final Single Point Energy	-1703.7255409
CPCM Dielectric	-0.02218775	Eh
Nuclear Repulsion	1857.44495553	Eh
Dispersion correction	-0.020462452	Eh

Report data

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