propiconazole_RR_CONF97_water

Title:	propiconazole_RR_CONF97_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/207090
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_CONF97_water
Cl	2.583088	-0.610293	-1.654575
Cl	0.727226	-5.462693	-0.486887
O	-1.113422	0.827316	0.504768
O	0.254007	1.194792	-1.239892
N	1.010990	2.500872	1.177439
N	0.278282	2.947673	2.201840
N	0.842888	4.642448	0.842524
C	0.153905	0.538373	-0.008521
C	-1.835748	1.649548	-0.411436
C	-1.064982	1.425122	-1.698588
C	-3.295826	1.259595	-0.496933
C	1.219487	1.096129	0.945768
C	0.316418	-0.972148	-0.158807
C	-4.159769	1.685601	0.685363
C	1.366139	-1.557883	-0.865470
C	-0.595736	-1.829949	0.449075
C	-3.831579	1.007646	2.007901
C	1.498822	-2.934223	-0.973569
C	-0.486522	-3.207286	0.360087
C	1.325429	3.518335	0.373452
C	0.565477	-3.747915	-0.356621
C	0.209531	4.229055	1.957141
H	-1.751923	2.698526	-0.096472
H	-1.450051	0.560290	-2.253387
H	-1.063709	2.291219	-2.358404
H	-3.369137	0.179333	-0.658170
H	-3.694201	1.731768	-1.400518
H	2.220539	0.948357	0.545121
H	1.169195	0.580230	1.902514
H	-5.201840	1.478314	0.430058
H	-4.092625	2.771294	0.803400
H	-1.422255	-1.417030	1.008808
H	-4.565656	1.275886	2.769203
H	-3.843459	-0.079774	1.910395
H	-2.851536	1.294107	2.387319
H	2.320092	-3.360554	-1.532393
H	-1.215630	-3.841932	0.843581
H	1.921279	3.403600	-0.517433
H	-0.313776	4.900463	2.619706

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	1.732506
Cl2	C21	1.727309
O3	C9	1.427323
O3	C8	1.397523
O4	C10	1.415340
O4	C8	1.398993
N5	C12	1.438904
N5	N6	1.336372
N5	C20	1.334353
N6	C22	1.306348
N7	C22	1.346999
N7	C20	1.310154
C8	C12	1.535325
C8	C13	1.526653
C9	C10	1.516973
C9	C11	1.513671
C9	H23	1.098446
C10	H24	1.097276
C10	H25	1.088799
C11	C14	1.525025
C11	H26	1.094686
C11	H27	1.094585
C12	H28	1.088329
C12	H29	1.088138
C13	C15	1.394407
C13	C16	1.391894
C14	C17	1.521985
C14	H31	1.094153
C14	H30	1.092731
C15	C18	1.386940
C16	C19	1.384523
C16	H32	1.080248
C17	H34	1.091847
C17	H33	1.091056
C17	H35	1.089267
C18	C21	1.383421
C18	H36	1.080984
C19	C21	1.382987
C19	H37	1.080805
C20	H38	1.077904
C22	H39	1.078717

Solvation input


CPCM Dielectric	-0.02476628Eh
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	-1817.03339184	Eh
Nuclear Repulsion	2178.21381961	Eh
Electronic Energy	-3995.24721146	Eh
One Electron Energy	-6821.72054088	Eh
Two Electron Energy	2826.47332942	Eh
Potential Energy	-3628.96936794	Eh
Kinetic Energy	1811.93597610	Eh
Virial Ratio	2.00281324
Dispersion correction	-0.022664253	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-30.06722	29.18933	-0.87789
y	22.70281	-23.56599	-0.86318
z	8.90839	-9.65585	-0.74745
μ [Debye]			3.66095

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1817.03339184	Eh
Final Single Point Energy	-1817.0560561
CPCM Dielectric	-0.02476628	Eh
Nuclear Repulsion	2178.21381961	Eh
Dispersion correction	-0.022664253	Eh

Report data

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