propiconazole_RR_CONF143_water

Title:	propiconazole_RR_CONF143_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/434766
Program:	Orca 4.2.1 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C15H17Cl2N3O2
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

39
propiconazole_RR_CONF143_water
Cl	2.506363	-0.530129	-1.796655
Cl	0.897876	-5.446481	-0.533109
O	-1.068605	0.777733	0.636009
O	0.131211	1.169935	-1.217842
N	1.007050	2.554800	1.104926
N	0.323885	2.986136	2.169686
N	0.686743	4.673098	0.734178
C	0.164465	0.530905	0.024740
C	-1.952727	1.411789	-0.288876
C	-1.228195	1.221868	-1.610446
C	-3.329355	0.786292	-0.237265
C	1.268922	1.156681	0.885141
C	0.379803	-0.973667	-0.128396
C	-4.031129	0.897904	1.112882
C	1.386945	-1.521287	-0.922082
C	-0.448390	-1.863636	0.549192
C	-4.282148	2.329236	1.564807
C	1.552614	-2.892004	-1.053044
C	-0.303660	-3.236230	0.440539
C	1.201282	3.566884	0.257087
C	0.698948	-3.738705	-0.368773
C	0.163663	4.254738	1.903027
H	-2.005749	2.479419	-0.043306
H	-1.531888	0.294331	-2.111444
H	-1.364501	2.052360	-2.300794
H	-3.251820	-0.266075	-0.526671
H	-3.939332	1.274449	-1.004258
H	2.244179	1.046357	0.414851
H	1.312413	0.660170	1.852561
H	-3.455099	0.366271	1.874590
H	-4.986090	0.372574	1.040553
H	-1.236941	-1.481377	1.180689
H	-4.877866	2.350657	2.478064
H	-3.355239	2.865408	1.775130
H	-4.825303	2.895789	0.805465
H	2.336582	-3.288476	-1.682774
H	-0.969395	-3.896421	0.978217
H	1.737661	3.463395	-0.672114
H	-0.348783	4.913223	2.586738

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	1.732157
Cl2	C21	1.727159
O3	C9	1.427974
O3	C8	1.398226
O4	C8	1.397668
O4	C10	1.415917
N5	C12	1.439312
N5	N6	1.336592
N5	C20	1.334493
N6	C22	1.306189
N7	C22	1.347162
N7	C20	1.309991
C8	C13	1.527599
C8	C12	1.533529
C9	H23	1.096791
C9	C10	1.519067
C9	C11	1.512949
C10	H25	1.088520
C10	H24	1.097066
C11	C14	1.525726
C11	H26	1.094186
C11	H27	1.094828
C12	H29	1.088263
C12	H28	1.088334
C13	C15	1.394331
C13	C16	1.391788
C14	C17	1.521827
C14	H31	1.092316
C14	H30	1.092997
C15	C18	1.386889
C16	H32	1.080150
C16	C19	1.384473
C17	H34	1.091273
C17	H35	1.092062
C17	H33	1.090586
C18	H36	1.080905
C18	C21	1.383429
C19	C21	1.383000
C19	H37	1.080811
C20	H38	1.077881
C22	H39	1.078733

Solvation input


CPCM Dielectric	-0.02615361Eh
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	-1817.03466538	Eh
Nuclear Repulsion	2174.20506569	Eh
Electronic Energy	-3991.23973108	Eh
One Electron Energy	-6813.74035694	Eh
Two Electron Energy	2822.50062587	Eh
Potential Energy	-3628.97288493	Eh
Kinetic Energy	1811.93821955	Eh
Virial Ratio	2.00281270
Dispersion correction	-0.022419170	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-31.32630	30.43917	-0.88713
y	23.14496	-24.24222	-1.09726
z	9.51090	-10.18906	-0.67817
μ [Debye]			3.97927

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1817.03466538	Eh
Final Single Point Energy	-1817.05708456
CPCM Dielectric	-0.02615361	Eh
Nuclear Repulsion	2174.20506569	Eh
Dispersion correction	-0.022419170	Eh

Report data

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