propiconazole_RR_CONF162_water

Title:	propiconazole_RR_CONF162_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/207171
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_CONF162_water
Cl	0.892177	0.117095	-2.999121
Cl	2.868527	-4.070003	-0.370387
O	-1.413839	0.833095	0.801124
O	-1.468776	0.990099	-1.446920
N	1.246146	2.065410	0.754087
N	0.933914	2.402199	2.008164
N	3.009251	1.550782	1.918310
C	-0.612406	0.869684	-0.341196
C	-2.733750	1.240799	0.453287
C	-2.803250	0.811737	-0.999277
C	-3.742168	0.584565	1.369534
C	0.288135	2.120298	-0.318478
C	0.226326	-0.401481	-0.393130
C	-5.168453	1.012862	1.041920
C	0.940909	-0.791715	-1.524782
C	0.368361	-1.185543	0.748539
C	-6.190283	0.374848	1.969369
C	1.749009	-1.918956	-1.529396
C	1.171489	-2.312559	0.773626
C	2.476136	1.548623	0.722794
C	1.856470	-2.670492	-0.373293
C	2.019494	2.080864	2.660798
H	-2.817508	2.333196	0.530728
H	-3.114399	-0.235542	-1.094870
H	-3.460243	1.431184	-1.607773
H	-3.514013	0.850565	2.405339
H	-3.650068	-0.503063	1.290446
H	-0.325025	3.012990	-0.200001
H	0.833386	2.220261	-1.255148
H	-5.409696	0.750917	0.007603
H	-5.244433	2.101958	1.106713
H	-0.160044	-0.916359	1.650922
H	-6.170598	-0.713575	1.892130
H	-5.997748	0.634820	3.011683
H	-7.201828	0.703346	1.729232
H	2.287836	-2.199304	-2.423544
H	1.258181	-2.896667	1.678785
H	2.948616	1.209250	-0.185748
H	2.105229	2.245120	3.723356

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	1.732624
Cl2	C21	1.727107
O3	C9	1.424562
O3	C8	1.395897
O4	C10	1.418809
O4	C8	1.403743
N5	C12	1.439164
N5	N6	1.335524
N5	C20	1.334512
N6	C22	1.306779
N7	C22	1.346066
N7	C20	1.308998
C8	C12	1.541274
C8	C13	1.523821
C9	C10	1.516201
C9	C11	1.512302
C9	H23	1.098337
C10	H24	1.096697
C10	H25	1.088863
C11	C14	1.524814
C11	H27	1.094382
C11	H26	1.093482
C12	H28	1.089450
C12	H29	1.088413
C13	C15	1.394112
C13	C16	1.392241
C14	C17	1.520316
C14	H30	1.093904
C14	H31	1.093664
C15	C18	1.386982
C16	C19	1.384128
C16	H32	1.079799
C17	H34	1.091363
C17	H33	1.091338
C17	H35	1.090321
C18	C21	1.383087
C18	H36	1.080939
C19	C21	1.383018
C19	H37	1.080745
C20	H38	1.078823
C22	H39	1.078592

Solvation input


CPCM Dielectric	-0.02735957Eh
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	-1817.03407293	Eh
Nuclear Repulsion	2168.25354446	Eh
Electronic Energy	-3985.28761740	Eh
One Electron Energy	-6802.07496412	Eh
Two Electron Energy	2816.78734673	Eh
Potential Energy	-3628.97227382	Eh
Kinetic Energy	1811.93820089	Eh
Virial Ratio	2.00281239
Dispersion correction	-0.021767243	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-40.36761	38.33058	-2.03702
y	14.78206	-14.54875	0.23331
z	16.06801	-16.74783	-0.67982
μ [Debye]			5.49054

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1817.03407293	Eh
Final Single Point Energy	-1817.05584017
CPCM Dielectric	-0.02735957	Eh
Nuclear Repulsion	2168.25354446	Eh
Dispersion correction	-0.021767243	Eh

Report data

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