propiconazole_RR_CONF181_water

Title:	propiconazole_RR_CONF181_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/207162
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_CONF181_water
Cl	2.559868	-0.747151	-1.437491
Cl	0.266624	-5.402124	-0.243162
O	-1.109991	1.056005	0.472824
O	0.397931	1.249328	-1.162887
N	1.203853	2.561943	1.185560
N	2.118715	3.288891	0.538294
N	0.624222	4.625122	1.546832
C	0.163249	0.638599	0.067460
C	-1.825858	1.579810	-0.649199
C	-0.861618	1.324414	-1.802342
C	-3.179658	0.929907	-0.848886
C	1.178810	1.125527	1.102847
C	0.214606	-0.886691	-0.031603
C	-4.248677	1.290324	0.177944
C	1.236612	-1.573103	-0.686012
C	-0.775283	-1.652630	0.576998
C	-4.031399	0.720939	1.572980
C	1.259166	-2.958042	-0.758484
C	-0.775850	-3.036098	0.525816
C	0.317277	3.370277	1.768251
C	0.244770	-3.677439	-0.152480
C	1.732908	4.510944	0.791751
H	-1.954811	2.656902	-0.489997
H	-1.097300	0.389444	-2.326579
H	-0.841369	2.132673	-2.531357
H	-3.058102	-0.156742	-0.908520
H	-3.530544	1.249896	-1.835391
H	2.183685	0.786366	0.863735
H	0.917344	0.713168	2.077006
H	-5.208778	0.930932	-0.200284
H	-4.339103	2.379262	0.234565
H	-1.574904	-1.159672	1.110745
H	-3.903689	-0.362949	1.542237
H	-3.156000	1.143229	2.064024
H	-4.892166	0.927074	2.210392
H	2.059497	-3.463580	-1.280421
H	-1.563739	-3.597219	1.007920
H	-0.511605	3.011475	2.355629
H	2.279558	5.362182	0.417580

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	1.731451
Cl2	C21	1.727206
O3	C9	1.430305
O3	C8	1.399889
O4	C10	1.414569
O4	C8	1.393492
N5	C12	1.439013
N5	N6	1.335807
N5	C20	1.333773
N6	C22	1.306331
N7	C22	1.346242
N7	C20	1.310678
C8	C12	1.529866
C8	C13	1.529366
C9	C10	1.524705
C9	C11	1.514933
C9	H23	1.096404
C10	H24	1.097515
C10	H25	1.088648
C11	C14	1.525478
C11	H26	1.095052
C11	H27	1.094854
C12	H29	1.089674
C12	H28	1.087188
C13	C15	1.394241
C13	C16	1.391739
C14	C17	1.522345
C14	H31	1.094152
C14	H30	1.092709
C15	C18	1.387017
C16	C19	1.384415
C16	H32	1.080411
C17	H33	1.091819
C17	H35	1.090736
C17	H34	1.088934
C18	C21	1.383392
C18	H36	1.080979
C19	C21	1.383137
C19	H37	1.080764
C20	H38	1.077403
C22	H39	1.078627

Solvation input


CPCM Dielectric	-0.02836880Eh
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	-1817.03375461	Eh
Nuclear Repulsion	2178.35316773	Eh
Electronic Energy	-3995.38692234	Eh
One Electron Energy	-6821.87341373	Eh
Two Electron Energy	2826.48649139	Eh
Potential Energy	-3628.97462738	Eh
Kinetic Energy	1811.94087277	Eh
Virial Ratio	2.00281073
Dispersion correction	-0.022666391	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-30.36256	28.46086	-1.90170
y	20.52054	-21.77348	-1.25294
z	6.33119	-6.28175	0.04944
μ [Debye]			5.78994

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1817.03375461	Eh
Final Single Point Energy	-1817.056421
CPCM Dielectric	-0.0283688	Eh
Nuclear Repulsion	2178.35316773	Eh
Dispersion correction	-0.022666391	Eh

Report data

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