propiconazole_RR_CONF30_water

Title:	propiconazole_RR_CONF30_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/434741
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_CONF30_water
Cl	-0.713134	-0.528232	2.464679
Cl	1.734607	-4.174286	-0.544348
O	-1.787361	1.459300	0.538128
O	-0.572251	1.988577	-1.279737
N	1.784602	2.197753	0.503516
N	2.268688	2.878330	-0.538888
N	3.813312	1.455525	0.255905
C	-0.497963	1.421207	0.000602
C	-2.716074	1.592802	-0.538087
C	-1.904842	2.422138	-1.517466
C	-3.174850	0.255919	-1.097358
C	0.404093	2.281722	0.902191
C	0.044922	-0.002098	-0.114948
C	-3.829079	-0.653592	-0.066585
C	-0.017037	-0.924571	0.927559
C	0.681678	-0.410002	-1.283837
C	-4.275872	-1.975229	-0.671881
C	0.493018	-2.208530	0.804498
C	1.208639	-1.681109	-1.431924
C	2.709283	1.346686	0.951132
C	1.100177	-2.575667	-0.382447
C	3.481989	2.403553	-0.640417
H	-3.573013	2.147438	-0.150536
H	-2.157848	2.234704	-2.561242
H	-2.003461	3.493610	-1.320180
H	-2.339635	-0.265980	-1.576089
H	-3.891490	0.473335	-1.895514
H	0.333832	1.958407	1.939157
H	0.081880	3.321523	0.858142
H	-4.689446	-0.141824	0.375116
H	-3.133868	-0.847851	0.752819
H	0.767066	0.276216	-2.113295
H	-4.989737	-1.822168	-1.483410
H	-3.428314	-2.528742	-1.080883
H	-4.755119	-2.612624	0.071983
H	0.418901	-2.905572	1.627555
H	1.693373	-1.962666	-2.355910
H	2.546874	0.693627	1.794354
H	4.165188	2.764313	-1.393137

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	1.733313
Cl2	C21	1.727512
O3	C8	1.397474
O3	C9	1.427785
O4	C8	1.402389
O4	C10	1.421369
N5	C12	1.439374
N5	C20	1.334058
N5	N6	1.335713
N6	C22	1.306836
N7	C22	1.346078
N7	C20	1.309224
C8	C12	1.538523
C8	C13	1.527702
C9	C11	1.520038
C9	H23	1.091861
C9	C10	1.518249
C10	H25	1.093938
C10	H24	1.090235
C11	H27	1.094484
C11	C14	1.522406
C11	H26	1.095055
C12	H29	1.089471
C12	H28	1.088470
C13	C15	1.393419
C13	C16	1.392173
C14	H31	1.092006
C14	H30	1.094184
C14	C17	1.520767
C15	C18	1.387029
C16	C19	1.383955
C16	H32	1.079901
C17	H34	1.091794
C17	H33	1.091609
C17	H35	1.090543
C18	C21	1.382849
C18	H36	1.081103
C19	H37	1.080737
C19	C21	1.383257
C20	H38	1.078836
C22	H39	1.078655

Solvation input


CPCM Dielectric	-0.02864825Eh
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	-1817.03346554	Eh
Nuclear Repulsion	2236.61157560	Eh
Electronic Energy	-4053.64504114	Eh
One Electron Energy	-6938.90971905	Eh
Two Electron Energy	2885.26467791	Eh
Potential Energy	-3628.97187014	Eh
Kinetic Energy	1811.93840460	Eh
Virial Ratio	2.00281194
Dispersion correction	-0.024267728	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-25.08281	22.92639	-2.15642
y	10.41885	-10.07606	0.34279
z	-10.60218	10.38849	-0.21370
μ [Debye]			5.57652

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1817.03346554	Eh
Final Single Point Energy	-1817.05773327
CPCM Dielectric	-0.02864825	Eh
Nuclear Repulsion	2236.6115756	Eh
Dispersion correction	-0.024267728	Eh

Report data

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