propiconazole_RR_CONF140_water

Title:	propiconazole_RR_CONF140_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/207187
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_CONF140_water
Cl	2.155547	-0.718104	-1.869116
Cl	0.474989	-5.376897	0.090297
O	-0.834926	1.077901	0.992625
O	0.090043	1.223467	-1.031556
N	1.547498	2.664478	0.875843
N	2.184568	3.351613	-0.076236
N	1.075563	4.744484	1.290717
C	0.268351	0.667322	0.232576
C	-1.897239	1.470107	0.118298
C	-1.305218	1.211752	-1.266217
C	-3.169331	0.697516	0.402713
C	1.532162	1.226107	0.888053
C	0.342000	-0.859153	0.176882
C	-4.328357	1.159458	-0.473681
C	1.144610	-1.546326	-0.733160
C	-0.395134	-1.623010	1.076418
C	-5.603854	0.380147	-0.193157
C	1.188965	-2.932174	-0.769227
C	-0.365575	-3.007344	1.067644
C	0.884999	3.505233	1.671774
C	0.425845	-3.650842	0.133656
C	1.875275	4.586082	0.219227
H	-2.072161	2.541041	0.269418
H	-1.630608	0.244355	-1.669704
H	-1.543058	1.986802	-1.992184
H	-3.440909	0.821318	1.454768
H	-2.991493	-0.371112	0.244071
H	2.429313	0.877418	0.383419
H	1.580356	0.874286	1.917890
H	-4.066045	1.051167	-1.530523
H	-4.505485	2.226501	-0.311157
H	-1.016624	-1.129248	1.809118
H	-5.467852	-0.684804	-0.390624
H	-5.911411	0.484621	0.848998
H	-6.428350	0.727482	-0.816477
H	1.811383	-3.437976	-1.494077
H	-0.955730	-3.567168	1.779304
H	0.303316	3.181368	2.519960
H	2.248324	5.413552	-0.364143

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	1.731572
Cl2	C21	1.727299
O3	C9	1.430658
O3	C8	1.401239
O4	C10	1.414905
O4	C8	1.392523
N5	C12	1.438505
N5	N6	1.335839
N5	C20	1.333897
N6	C22	1.306474
N7	C22	1.346373
N7	C20	1.310443
C8	C12	1.529415
C8	C13	1.529265
C9	C10	1.527782
C9	C11	1.515258
C9	H23	1.095598
C10	H24	1.097514
C10	H25	1.088255
C11	C14	1.524729
C11	H27	1.094879
C11	H26	1.093573
C12	H29	1.089342
C12	H28	1.086793
C13	C15	1.394477
C13	C16	1.391405
C14	C17	1.520826
C14	H30	1.094280
C14	H31	1.093787
C15	C18	1.387027
C16	C19	1.384677
C16	H32	1.080231
C17	H33	1.091609
C17	H34	1.091601
C17	H35	1.090396
C18	C21	1.383486
C18	H36	1.081040
C19	C21	1.383029
C19	H37	1.080808
C20	H38	1.078269
C22	H39	1.078978

Solvation input


CPCM Dielectric	-0.02857416Eh
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	-1817.03568915	Eh
Nuclear Repulsion	2154.11607664	Eh
Electronic Energy	-3971.15176579	Eh
One Electron Energy	-6773.44473227	Eh
Two Electron Energy	2802.29296648	Eh
Potential Energy	-3628.96910312	Eh
Kinetic Energy	1811.93341398	Eh
Virial Ratio	2.00281593
Dispersion correction	-0.021432815	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-33.36449	31.60473	-1.75976
y	18.88805	-20.20718	-1.31914
z	4.93418	-4.26888	0.66531
μ [Debye]			5.84034

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1817.03568915	Eh
Final Single Point Energy	-1817.05712196
CPCM Dielectric	-0.02857416	Eh
Nuclear Repulsion	2154.11607664	Eh
Dispersion correction	-0.021432815	Eh

Report data

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