propiconazole_RR_CONF152_water

Title:	propiconazole_RR_CONF152_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/434762
Program:	Orca 4.2.1 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C15H17Cl2N3O2
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

39
propiconazole_RR_CONF152_water
Cl	2.321041	-0.577556	-1.978326
Cl	0.636373	-5.380158	-0.413197
O	-0.992344	0.965449	0.680458
O	0.144170	1.279463	-1.212068
N	1.241261	2.589795	1.095976
N	0.737489	3.037508	2.249338
N	1.121918	4.745168	0.845896
C	0.198310	0.637682	0.025566
C	-1.971028	1.358912	-0.286406
C	-1.213014	1.241697	-1.607120
C	-3.211636	0.489705	-0.235908
C	1.382201	1.184545	0.826786
C	0.330803	-0.879514	-0.121138
C	-3.993505	0.549221	1.072315
C	1.240423	-1.492406	-0.981651
C	-0.461924	-1.713546	0.662371
C	-4.607318	1.911177	1.364937
C	1.340162	-2.872782	-1.078320
C	-0.384156	-3.093184	0.587247
C	1.453082	3.615873	0.269660
C	0.519337	-3.661653	-0.292409
C	0.691693	4.328170	2.052731
H	-2.227407	2.403928	-0.087412
H	-1.445960	0.302488	-2.123902
H	-1.407384	2.067926	-2.288322
H	-2.929126	-0.544998	-0.452110
H	-3.860680	0.805322	-1.059848
H	2.310748	1.017451	0.283171
H	1.463275	0.663288	1.778019
H	-3.352138	0.244829	1.903748
H	-4.791183	-0.195262	1.023024
H	-1.166420	-1.276129	1.354771
H	-5.185954	1.888535	2.289016
H	-3.853932	2.692247	1.478399
H	-5.281644	2.219384	0.563368
H	2.050974	-3.321327	-1.758112
H	-1.022039	-3.708111	1.206163
H	1.863301	3.504029	-0.720803
H	0.339006	5.001822	2.817654

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	1.731487
Cl2	C21	1.726716
O3	C9	1.430895
O3	C8	1.397845
O4	C8	1.395189
O4	C10	1.414016
N5	N6	1.335843
N5	C20	1.334355
N5	C12	1.437726
N6	C22	1.306354
N7	C22	1.347380
N7	C20	1.310353
C8	C13	1.530020
C8	C12	1.530559
C9	H23	1.094252
C9	C10	1.527288
C9	C11	1.515645
C10	H25	1.088334
C10	H24	1.097015
C11	H27	1.095331
C11	H26	1.094151
C11	C14	1.525224
C12	H28	1.088870
C12	H29	1.087716
C13	C15	1.394105
C13	C16	1.392089
C14	H31	1.092234
C14	H30	1.093292
C14	C17	1.522274
C15	C18	1.387347
C16	C19	1.383869
C16	H32	1.080308
C17	H35	1.091888
C17	H34	1.091116
C17	H33	1.090529
C18	H36	1.081001
C18	C21	1.383375
C19	C21	1.383203
C19	H37	1.080781
C20	H38	1.077871
C22	H39	1.078565

Solvation input


CPCM Dielectric	-0.02709872Eh
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	-1817.03437215	Eh
Nuclear Repulsion	2168.80464773	Eh
Electronic Energy	-3985.83901988	Eh
One Electron Energy	-6802.82002368	Eh
Two Electron Energy	2816.98100381	Eh
Potential Energy	-3628.96826471	Eh
Kinetic Energy	1811.93389256	Eh
Virial Ratio	2.00281494
Dispersion correction	-0.022031823	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-30.76397	29.72760	-1.03636
y	20.87967	-22.16545	-1.28578
z	9.09492	-9.86052	-0.76560
μ [Debye]			4.62679

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1817.03437215	Eh
Final Single Point Energy	-1817.05640397
CPCM Dielectric	-0.02709872	Eh
Nuclear Repulsion	2168.80464773	Eh
Dispersion correction	-0.022031823	Eh

Report data

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