propiconazole_RR_CONF33_water

Title:	propiconazole_RR_CONF33_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/207134
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_RR_CONF33_water
Cl	-0.689702	-0.439600	2.468109
Cl	1.746128	-4.132364	-0.495683
O	-1.814572	1.495539	0.501361
O	-0.615609	1.997936	-1.333236
N	1.762561	2.184369	0.492895
N	2.288371	2.726108	-0.609004
N	3.767217	1.350789	0.372426
C	-0.528606	1.454684	-0.042341
C	-2.750259	1.567219	-0.574116
C	-1.961779	2.375533	-1.590074
C	-3.185496	0.201021	-1.079588
C	0.373922	2.338990	0.837005
C	0.023653	0.032663	-0.134418
C	-3.826809	-0.677267	-0.014056
C	-0.015165	-0.866759	0.928978
C	0.645030	-0.396295	-1.303824
C	-4.226375	-2.039411	-0.560135
C	0.504686	-2.148519	0.827318
C	1.180521	-1.666030	-1.431507
C	2.648664	1.359081	1.052561
C	1.097133	-2.536996	-0.360349
C	3.485217	2.201074	-0.632148
H	-3.616572	2.118912	-0.203526
H	-2.209059	2.132986	-2.623944
H	-2.093730	3.451184	-1.442081
H	-2.340885	-0.325852	-1.535531
H	-3.903584	0.373791	-1.887262
H	0.261005	2.078116	1.887224
H	0.086607	3.383466	0.722658
H	-4.707842	-0.170935	0.391937
H	-3.137814	-0.811863	0.822470
H	0.710885	0.272272	-2.149147
H	-4.695128	-2.655294	0.208132
H	-4.934211	-1.947848	-1.385980
H	-3.357071	-2.585104	-0.932470
H	0.449936	-2.827578	1.666752
H	1.652440	-1.964775	-2.356767
H	2.448331	0.807857	1.957960
H	4.193396	2.450844	-1.406575

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	1.733894
Cl2	C21	1.727631
O3	C9	1.427340
O3	C8	1.396778
O4	C10	1.421520
O4	C8	1.403247
N5	C12	1.438971
N5	N6	1.335717
N5	C20	1.333981
N6	C22	1.307148
N7	C22	1.345986
N7	C20	1.309127
C8	C12	1.539417
C8	C13	1.528271
C9	C11	1.520339
C9	C10	1.518961
C9	H23	1.091879
C10	H25	1.093772
C10	H24	1.090350
C11	C14	1.522508
C11	H26	1.094919
C11	H27	1.094457
C12	H29	1.089291
C12	H28	1.088010
C13	C15	1.393297
C13	C16	1.391986
C14	C17	1.520951
C14	H30	1.094268
C14	H31	1.092065
C15	C18	1.386899
C16	C19	1.383937
C16	H32	1.079764
C17	H35	1.091835
C17	H34	1.091529
C17	H33	1.090539
C18	C21	1.382917
C18	H36	1.081096
C19	C21	1.383082
C19	H37	1.080769
C20	H38	1.078763
C22	H39	1.078721

Solvation input


CPCM Dielectric	-0.02863144Eh
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	-1817.03318365	Eh
Nuclear Repulsion	2243.17276758	Eh
Electronic Energy	-4060.20595123	Eh
One Electron Energy	-6952.09981681	Eh
Two Electron Energy	2891.89386558	Eh
Potential Energy	-3628.97128466	Eh
Kinetic Energy	1811.93810101	Eh
Virial Ratio	2.00281195
Dispersion correction	-0.024503271	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-25.20944	23.01794	-2.19151
y	9.78022	-9.37458	0.40564
z	-10.52666	10.27868	-0.24799
μ [Debye]			5.69994

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1817.03318365	Eh
Final Single Point Energy	-1817.05768692
CPCM Dielectric	-0.02863144	Eh
Nuclear Repulsion	2243.17276758	Eh
Dispersion correction	-0.024503271	Eh

Report data

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