propiconazole_RR_CONF11_water

Title:	propiconazole_RR_CONF11_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/207210
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_CONF11_water
Cl	-0.546300	-0.657658	2.535220
Cl	2.217036	-4.007304	-0.548038
O	-1.767321	1.313196	0.731726
O	-0.757505	1.909535	-1.162061
N	1.756552	2.207838	0.407076
N	2.658021	1.401528	0.975535
N	3.483920	2.297076	-0.908856
C	-0.523757	1.343852	0.095198
C	-2.800025	1.311295	-0.255953
C	-2.025700	1.423169	-1.571073
C	-3.671156	0.075948	-0.154087
C	0.400581	2.276904	0.886467
C	0.098393	-0.044948	-0.050500
C	-4.829038	0.121078	-1.145386
C	0.149603	-0.976138	0.983232
C	0.741010	-0.379941	-1.239186
C	-5.739286	-1.091472	-1.032762
C	0.790209	-2.197730	0.837719
C	1.394701	-1.587409	-1.411298
C	2.258239	2.719300	-0.719106
C	1.408896	-2.490660	-0.364166
C	3.670626	1.492768	0.155334
H	-3.412248	2.204636	-0.094126
H	-1.932996	0.451153	-2.071066
H	-2.459737	2.132111	-2.273343
H	-4.068748	0.000097	0.861629
H	-3.062955	-0.818513	-0.325264
H	0.403419	2.006876	1.939717
H	0.036660	3.300945	0.802372
H	-4.446004	0.189124	-2.168227
H	-5.411185	1.032092	-0.978299
H	0.741081	0.320621	-2.062350
H	-5.200507	-2.014995	-1.251347
H	-6.155451	-1.182447	-0.027843
H	-6.575144	-1.025334	-1.730030
H	0.811632	-2.903393	1.656455
H	1.884307	-1.811591	-2.348367
H	1.712901	3.402013	-1.350835
H	4.591093	0.960717	0.337012

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	1.730427
Cl2	C21	1.728325
O3	C9	1.428982
O3	C8	1.397340
O4	C10	1.418507
O4	C8	1.398333
N5	C12	1.439876
N5	N6	1.336386
N5	C20	1.334754
N6	C22	1.306301
N7	C22	1.346949
N7	C20	1.310180
C8	C12	1.533328
C8	C13	1.528746
C9	C10	1.530240
C9	C11	1.515034
C9	H23	1.095017
C10	H24	1.096997
C10	H25	1.088196
C11	C14	1.524927
C11	H27	1.095112
C11	H26	1.093395
C12	H29	1.090032
C12	H28	1.087317
C13	C15	1.392242
C13	C16	1.392175
C14	C17	1.520366
C14	H30	1.094326
C14	H31	1.093965
C15	C18	1.387025
C16	C19	1.383804
C16	H32	1.080919
C17	H34	1.091482
C17	H33	1.091310
C17	H35	1.090512
C18	C21	1.383152
C18	H36	1.081086
C19	C21	1.382949
C19	H37	1.080773
C20	H38	1.078226
C22	H39	1.078585

Solvation input


CPCM Dielectric	-0.02720537Eh
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	-1817.03452630	Eh
Nuclear Repulsion	2204.67926368	Eh
Electronic Energy	-4021.71378999	Eh
One Electron Energy	-6875.11547378	Eh
Two Electron Energy	2853.40168379	Eh
Potential Energy	-3628.96514285	Eh
Kinetic Energy	1811.93061655	Eh
Virial Ratio	2.00281684
Dispersion correction	-0.023013751	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-32.47465	30.15180	-2.32285
y	12.23176	-11.55744	0.67433
z	-13.03650	12.00695	-1.02955
μ [Debye]			6.68174

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1817.0345263	Eh
Final Single Point Energy	-1817.05754006
CPCM Dielectric	-0.02720537	Eh
Nuclear Repulsion	2204.67926368	Eh
Dispersion correction	-0.023013751	Eh

Report data

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