propiconazole_RS_CONF186_water

Title:	propiconazole_RS_CONF186_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/206954
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_RS_CONF186_water
Cl	0.859689	-0.597620	-2.252808
Cl	5.701220	-0.519863	-0.029314
O	-0.996879	-0.648185	0.022832
O	-0.596152	0.579933	1.848439
N	-2.021559	1.931762	-0.326598
N	-2.734222	2.514510	0.641305
N	-4.080879	1.806288	-1.010238
C	-0.248029	0.427751	0.506503
C	-1.549329	-1.384072	1.116507
C	-0.909224	-0.715975	2.329572
C	-3.065660	-1.300122	1.113068
C	-0.603839	1.723627	-0.232980
C	1.249299	0.162160	0.347208
C	-3.731562	-1.874155	-0.133046
C	1.817497	-0.293666	-0.841501
C	2.112755	0.415516	1.408037
C	-3.600199	-3.386302	-0.253102
C	3.182039	-0.505067	-0.966918
C	3.478766	0.207961	1.313634
C	-2.837525	1.500635	-1.289122
C	4.000942	-0.255376	0.120277
C	-3.955903	2.416167	0.184014
H	-1.223211	-2.423972	1.034111
H	-1.584014	-0.619364	3.179199
H	-0.009611	-1.246351	2.658582
H	-3.365933	-0.257110	1.253392
H	-3.424261	-1.841602	1.994288
H	-0.201371	1.709965	-1.243510
H	-0.151536	2.571109	0.280249
H	-3.324167	-1.393895	-1.025721
H	-4.790910	-1.608264	-0.109413
H	1.713931	0.788038	2.340765
H	-4.017191	-3.889338	0.621865
H	-4.131747	-3.759369	-1.129133
H	-2.561270	-3.705317	-0.349408
H	3.595658	-0.858662	-1.900829
H	4.119344	0.410964	2.160166
H	-2.482518	1.000853	-2.176576
H	-4.795853	2.813474	0.732581

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	1.732504
Cl2	C21	1.727216
O3	C9	1.429285
O3	C8	1.397266
O4	C10	1.417350
O4	C8	1.394683
N5	C12	1.435972
N5	N6	1.335784
N5	C20	1.333463
N6	C22	1.308163
N7	C22	1.346777
N7	C20	1.310393
C8	C12	1.533861
C8	C13	1.529021
C9	C10	1.525652
C9	C11	1.518657
C9	H23	1.092947
C10	H25	1.094920
C10	H24	1.089285
C11	C14	1.525038
C11	H27	1.094689
C11	H26	1.094408
C12	H29	1.089132
C12	H28	1.087813
C13	C15	1.394150
C13	C16	1.391080
C14	C17	1.522583
C14	H30	1.092469
C14	H31	1.092463
C15	C18	1.386504
C16	C19	1.384910
C16	H32	1.080655
C17	H33	1.092014
C17	H35	1.091063
C17	H34	1.090483
C18	C21	1.383814
C18	H36	1.080879
C19	C21	1.382552
C19	H37	1.080818
C20	H38	1.078604
C22	H39	1.079025

Solvation input


CPCM Dielectric	-0.02662494Eh
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	-1817.03427878	Eh
Nuclear Repulsion	2189.87921374	Eh
Electronic Energy	-4006.91349252	Eh
One Electron Energy	-6845.13541250	Eh
Two Electron Energy	2838.22191999	Eh
Potential Energy	-3628.95990526	Eh
Kinetic Energy	1811.92562648	Eh
Virial Ratio	2.00281946
Dispersion correction	-0.023183987	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-33.88668	34.94115	1.05447
y	-10.01843	9.12473	-0.89370
z	10.72226	-9.91634	0.80592
μ [Debye]			4.06696

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1817.03427878	Eh
Final Single Point Energy	-1817.05746277
CPCM Dielectric	-0.02662494	Eh
Nuclear Repulsion	2189.87921374	Eh
Dispersion correction	-0.023183987	Eh

Report data

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