propiconazole_RS_CONF277_gas

Title:	propiconazole_RS_CONF277_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/207036
Program:	Orca 4.2.1 - RELEASE
Author:	Pla Terrada, Paula
Formula:	C15H17Cl2N3O2
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

39
propiconazole_RS_CONF277_gas
Cl	1.134620	-0.260877	-2.480486
Cl	5.565449	-0.730070	0.435691
O	-1.073405	-0.459030	-0.513260
O	-0.854595	0.517604	1.497026
N	-1.975431	2.241289	-0.386966
N	-2.824238	1.940786	-1.374139
N	-3.923806	2.864262	0.349484
C	-0.350801	0.495553	0.184962
C	-1.633196	-1.366567	0.417642
C	-1.864848	-0.465026	1.622209
C	-2.885984	-1.980976	-0.171047
C	-0.588017	1.876732	-0.446405
C	1.141321	0.174179	0.220694
C	-3.634668	-2.888326	0.802474
C	1.868506	-0.169193	-0.918841
C	1.837789	0.240440	1.423689
C	-2.842203	-4.104798	1.264403
C	3.225843	-0.449450	-0.857581
C	3.191950	-0.031982	1.508702
C	-2.650999	2.785248	0.637533
C	3.879019	-0.380748	0.359658
C	-3.976807	2.333320	-0.891799
H	-0.897602	-2.145316	0.664413
H	-2.857749	0.000326	1.592361
H	-1.750536	-0.981462	2.576869
H	-2.615714	-2.548162	-1.065726
H	-3.539740	-1.169123	-0.501610
H	-0.274294	1.890008	-1.487641
H	-0.000750	2.619282	0.095418
H	-4.550826	-3.225043	0.312976
H	-3.966068	-2.312636	1.672399
H	1.304847	0.507181	2.324600
H	-1.974337	-3.832420	1.866527
H	-3.458995	-4.764030	1.874827
H	-2.480939	-4.686879	0.415122
H	3.763550	-0.719151	-1.755293
H	3.703603	0.024348	2.458986
H	-2.177401	3.107064	1.551736
H	-4.890327	2.243030	-1.458434

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	C15	1.727926
Cl2	C21	1.723906
O3	C9	1.415474
O3	C8	1.385965
O4	C10	1.414865
O4	C8	1.405634
N5	C12	1.435741
N5	C20	1.342342
N5	N6	1.336146
N6	C22	1.309637
N7	C22	1.351108
N7	C20	1.307384
C8	C12	1.537059
C8	C13	1.526757
C9	C10	1.522308
C9	C11	1.514441
C9	H23	1.099293
C10	H24	1.096948
C10	H25	1.091398
C11	C14	1.526943
C11	H27	1.093515
C11	H26	1.093250
C12	H29	1.090796
C12	H28	1.087553
C13	C15	1.394719
C13	C16	1.391638
C14	C17	1.523543
C14	H31	1.094538
C14	H30	1.091940
C15	C18	1.387321
C16	C19	1.383905
C16	H32	1.080194
C17	H35	1.091150
C17	H33	1.090841
C17	H34	1.089787
C18	C21	1.383123
C18	H36	1.080627
C19	C21	1.383475
C19	H37	1.080741
C20	H38	1.078716
C22	H39	1.078771

Total SCF energy

	Value	Units
Total Energy	-1817.01741680	Eh
Nuclear Repulsion	2163.35624280	Eh
Electronic Energy	-3980.37365960	Eh
One Electron Energy	-6791.91935944	Eh
Two Electron Energy	2811.54569985	Eh
Potential Energy	-3628.93664454	Eh
Kinetic Energy	1811.91922774	Eh
Virial Ratio	2.00281370
Dispersion correction	-0.021927924	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-33.85754	34.28004	0.42251
y	-13.67962	12.97854	-0.70109
z	13.33130	-12.45321	0.87809
μ [Debye]			3.05130

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1817.0174168	Eh
Final Single Point Energy	-1817.03934472
Nuclear Repulsion	2163.3562428	Eh
Dispersion correction	-0.021927924	Eh

Report data

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