propiconazole_RS_CONF278_water

Title:	propiconazole_RS_CONF278_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/206928
Program:	Orca 4.2.1 - RELEASE
Author:	Pla Terrada, Paula
Formula:	C15H17Cl2N3O2
Calculation type:	Single point
Method:

JOB |

Atomic coordinates [Å]

39
propiconazole_RS_CONF278_water
Cl	1.574259	2.230738	1.139392
Cl	5.519182	-1.069912	-0.247048
O	-1.119720	-0.941497	-0.602197
O	-0.871542	0.558335	1.019921
N	-2.070138	1.681539	-1.271729
N	-2.519300	2.718312	-0.558102
N	-4.219890	1.676912	-1.587545
C	-0.395575	0.198710	-0.237781
C	-1.593424	-1.597371	0.577979
C	-1.122000	-0.661233	1.695914
C	-3.101583	-1.760079	0.491498
C	-0.685229	1.295715	-1.263604
C	1.104646	-0.100733	-0.215359
C	-3.686942	-2.636975	1.595567
C	2.040083	0.746953	0.376870
C	1.589002	-1.250103	-0.831982
C	-3.279128	-4.101518	1.506709
C	3.395939	0.456920	0.374610
C	2.937622	-1.563873	-0.852503
C	-3.093649	1.067032	-1.865511
C	3.831141	-0.703403	-0.241058
C	-3.805366	2.674265	-0.783227
H	-1.103040	-2.571559	0.658458
H	-1.875907	-0.482444	2.462342
H	-0.217015	-1.035758	2.184639
H	-3.355040	-2.193046	-0.480763
H	-3.566510	-0.770243	0.525359
H	-0.413850	0.928091	-2.252382
H	-0.089301	2.183772	-1.071123
H	-4.775318	-2.568022	1.539769
H	-3.416171	-2.238317	2.577902
H	0.898132	-1.927083	-1.313345
H	-3.781719	-4.692928	2.272577
H	-3.545288	-4.525615	0.536849
H	-2.206721	-4.244192	1.644839
H	4.098133	1.129855	0.846603
H	3.277282	-2.467256	-1.338768
H	-2.973723	0.205972	-2.502481
H	-4.476203	3.400994	-0.352723

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	1.732065
Cl2	C21	1.727382
O3	C9	1.430867
O3	C8	1.399020
O4	C10	1.416701
O4	C8	1.392009
N5	C12	1.437671
N5	N6	1.336379
N5	C20	1.333331
N6	C22	1.306364
N7	C22	1.346652
N7	C20	1.310587
C8	C13	1.529978
C8	C12	1.529586
C9	C10	1.532440
C9	C11	1.519374
C9	H23	1.093616
C10	H25	1.094586
C10	H24	1.089841
C11	C14	1.526617
C11	H27	1.094111
C11	H26	1.094071
C12	H28	1.089255
C12	H29	1.086657
C13	C15	1.394399
C13	C16	1.391358
C14	C17	1.522857
C14	H31	1.094179
C14	H30	1.091985
C15	C18	1.386532
C16	C19	1.384792
C16	H32	1.080423
C17	H34	1.091480
C17	H35	1.090639
C17	H33	1.090375
C18	C21	1.383762
C18	H36	1.081062
C19	C21	1.382986
C19	H37	1.080705
C20	H38	1.077746
C22	H39	1.078652

Solvation input


CPCM Dielectric	-0.02969883Eh
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	-1817.03532653	Eh
Nuclear Repulsion	2159.07613990	Eh
Electronic Energy	-3976.11146642	Eh
One Electron Energy	-6783.50918504	Eh
Two Electron Energy	2807.39771862	Eh
Potential Energy	-3628.96250247	Eh
Kinetic Energy	1811.92717594	Eh
Virial Ratio	2.00281918
Dispersion correction	-0.021875545	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-35.34383	36.13650	0.79267
y	-22.15437	20.03469	-2.11967
z	4.34558	-4.44391	-0.09833
μ [Debye]			5.75762

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1817.03532653	Eh
CPCM Dielectric	-0.02969883	Eh
Nuclear Repulsion	2159.0761399	Eh
Dispersion correction	-0.021875545	Eh

Report data

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