propiconazole_RR_CONF15_water

Title:	propiconazole_RR_CONF15_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/434763
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_CONF15_water
Cl	-0.122025	-0.334370	1.798945
Cl	1.840092	-4.330214	-1.096247
O	-1.308559	1.567468	-0.045100
O	-0.814006	1.630895	-2.212636
N	1.550193	2.190120	0.508510
N	2.594667	1.367781	0.640630
N	2.098123	2.330928	2.605502
C	-0.274667	1.339155	-0.952852
C	-2.558674	1.346180	-0.707936
C	-2.150283	1.162017	-2.172847
C	-3.311739	0.155848	-0.149608
C	0.855200	2.351445	-0.739419
C	0.235060	-0.104188	-0.915961
C	-3.828161	0.347580	1.269672
C	0.326266	-0.896401	0.226800
C	0.690626	-0.661577	-2.109363
C	-4.461291	-0.921359	1.819195
C	0.812056	-2.196171	0.175190
C	1.188663	-1.949490	-2.187712
C	1.262254	2.745192	1.686710
C	1.236502	-2.712155	-1.034529
C	2.881538	1.484324	1.910341
H	-3.155079	2.254898	-0.581575
H	-2.207002	0.110147	-2.476700
H	-2.750772	1.751944	-2.862935
H	-2.674610	-0.732950	-0.204564
H	-4.159110	-0.036879	-0.816387
H	0.436103	3.357116	-0.771297
H	1.580458	2.264944	-1.547167
H	-4.559733	1.160685	1.280280
H	-3.011301	0.657254	1.925093
H	0.655322	-0.074098	-3.016053
H	-5.275605	-1.270475	1.181186
H	-3.727948	-1.727253	1.885900
H	-4.870375	-0.766358	2.818027
H	0.860872	-2.792389	1.075499
H	1.529355	-2.345448	-3.133822
H	0.458413	3.450855	1.822023
H	3.704171	0.944829	2.352849

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	1.728723
Cl2	C21	1.728075
O3	C9	1.432169
O3	C8	1.394659
O4	C8	1.401090
O4	C10	1.416710
N5	N6	1.335898
N5	C12	1.437487
N5	C20	1.333855
N6	C22	1.306921
N7	C22	1.346747
N7	C20	1.309378
C8	C13	1.531150
C8	C12	1.531954
C9	H23	1.094273
C9	C10	1.531882
C9	C11	1.515166
C10	H25	1.088495
C10	H24	1.096346
C11	C14	1.522435
C11	H26	1.094950
C11	H27	1.095343
C12	H28	1.089969
C12	H29	1.089008
C13	C15	1.393493
C13	C16	1.393711
C14	H31	1.092124
C14	H30	1.093824
C14	C17	1.520867
C15	C18	1.388545
C16	C19	1.383076
C16	H32	1.080955
C17	H33	1.091808
C17	H34	1.091653
C17	H35	1.090431
C18	H36	1.080933
C18	C21	1.381960
C19	H37	1.080730
C19	C21	1.383393
C20	H38	1.078161
C22	H39	1.078700

Solvation input


CPCM Dielectric	-0.02884055Eh
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	-1817.03354118	Eh
Nuclear Repulsion	2242.93378088	Eh
Electronic Energy	-4059.96732206	Eh
One Electron Energy	-6952.02006743	Eh
Two Electron Energy	2892.05274537	Eh
Potential Energy	-3628.96351812	Eh
Kinetic Energy	1811.92997694	Eh
Virial Ratio	2.00281665
Dispersion correction	-0.023805357	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-27.85935	25.88548	-1.97387
y	12.45772	-11.85700	0.60071
z	-1.71334	-0.26142	-1.97476
μ [Debye]			7.25935

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1817.03354118	Eh
Final Single Point Energy	-1817.05734654
CPCM Dielectric	-0.02884055	Eh
Nuclear Repulsion	2242.93378088	Eh
Dispersion correction	-0.023805357	Eh

Report data

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