propiconazole_RS_CONF210_water

Title:	propiconazole_RS_CONF210_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/206942
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_CONF210_water
Cl	0.832330	-1.160151	-2.086452
Cl	5.642092	-0.579382	0.126795
O	-1.061555	-0.627570	0.070379
O	-0.666320	0.924441	1.620017
N	-2.070310	1.892026	-0.665167
N	-2.632953	2.794853	0.143366
N	-4.205881	1.684314	-1.010886
C	-0.303444	0.508868	0.338325
C	-1.494005	-1.217813	1.294298
C	-0.966364	-0.249052	2.356876
C	-3.003673	-1.364131	1.295918
C	-0.658411	1.621937	-0.651019
C	1.193922	0.211623	0.255825
C	-3.563177	-2.198342	0.148234
C	1.771140	-0.527826	-0.775658
C	2.048596	0.720511	1.228943
C	-3.047505	-3.630364	0.119492
C	3.134841	-0.776942	-0.821802
C	3.413511	0.489456	1.207381
C	-3.018809	1.230712	-1.329205
C	3.943816	-0.267711	0.178470
C	-3.905736	2.635948	-0.105742
H	-1.018422	-2.196441	1.405283
H	-1.706195	-0.000448	3.117571
H	-0.075068	-0.641208	2.856116
H	-3.461176	-0.369380	1.287956
H	-3.286022	-1.825274	2.247710
H	-0.347119	1.347204	-1.657426
H	-0.129995	2.536090	-0.386734
H	-3.347018	-1.711872	-0.805346
H	-4.651814	-2.210837	0.237480
H	1.643232	1.316395	2.034545
H	-3.201438	-4.128599	1.078342
H	-3.564503	-4.217179	-0.640238
H	-1.982356	-3.679499	-0.108658
H	3.555356	-1.359878	-1.629210
H	4.045557	0.895147	1.984546
H	-2.800582	0.457009	-2.047052
H	-4.654306	3.238016	0.384678

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	1.731872
Cl2	C21	1.727411
O3	C9	1.425965
O3	C8	1.392127
O4	C10	1.417771
O4	C8	1.395390
N5	C12	1.437570
N5	N6	1.336185
N5	C20	1.333392
N6	C22	1.306630
N7	C22	1.347212
N7	C20	1.310046
C8	C12	1.530923
C8	C13	1.528812
C9	C10	1.531658
C9	C11	1.516743
C9	H23	1.093714
C10	H25	1.094274
C10	H24	1.089867
C11	C14	1.525166
C11	H26	1.094944
C11	H27	1.094661
C12	H28	1.088685
C12	H29	1.088460
C13	C15	1.394246
C13	C16	1.391543
C14	C17	1.522311
C14	H31	1.092361
C14	H30	1.092105
C15	C18	1.387036
C16	C19	1.384501
C16	H32	1.080922
C17	H33	1.091479
C17	H35	1.090417
C17	H34	1.090334
C18	C21	1.383583
C18	H36	1.080997
C19	C21	1.383179
C19	H37	1.080765
C20	H38	1.077749
C22	H39	1.078589

Solvation input


CPCM Dielectric	-0.02690781Eh
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	-1817.03434688	Eh
Nuclear Repulsion	2189.25936118	Eh
Electronic Energy	-4006.29370807	Eh
One Electron Energy	-6843.80412699	Eh
Two Electron Energy	2837.51041892	Eh
Potential Energy	-3628.97456379	Eh
Kinetic Energy	1811.94021691	Eh
Virial Ratio	2.00281142
Dispersion correction	-0.023029903	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-32.14014	33.18848	1.04834
y	-8.85133	7.93756	-0.91377
z	11.33163	-10.49909	0.83254
μ [Debye]			4.11983

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1817.03434688	Eh
Final Single Point Energy	-1817.05737679
CPCM Dielectric	-0.02690781	Eh
Nuclear Repulsion	2189.25936118	Eh
Dispersion correction	-0.023029903	Eh

Report data

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