propiconazole_RS_CONF17_water

Title:	propiconazole_RS_CONF17_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/206960
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_CONF17_water
Cl	0.789561	-0.749644	-2.170550
Cl	5.666777	-0.726687	-0.031934
O	-1.039323	-0.462400	0.107712
O	-0.499504	0.867120	1.837180
N	-1.950393	2.071487	-0.386253
N	-2.566939	2.783229	0.562706
N	-4.069429	1.836387	-0.811479
C	-0.211932	0.583958	0.493069
C	-1.544926	-1.119087	1.262947
C	-1.509029	-0.012104	2.304661
C	-2.930435	-1.655518	0.982044
C	-0.535531	1.817328	-0.366287
C	1.264151	0.227508	0.345453
C	-2.990672	-2.645012	-0.173484
C	1.785612	-0.360326	-0.807084
C	2.158444	0.518215	1.371040
C	-4.400903	-3.164340	-0.406314
C	3.134071	-0.659832	-0.929969
C	3.510128	0.233271	1.274075
C	-2.857904	1.501473	-1.180467
C	3.985463	-0.358975	0.118259
C	-3.827719	2.614844	0.261231
H	-0.871671	-1.938813	1.545619
H	-2.467067	0.514629	2.370410
H	-1.244093	-0.377222	3.296953
H	-3.604777	-0.815300	0.785381
H	-3.290581	-2.133900	1.898131
H	-0.201196	1.677914	-1.392721
H	-0.019630	2.690894	0.027798
H	-2.316905	-3.483595	0.025343
H	-2.625254	-2.162853	-1.083429
H	1.798111	0.980830	2.278059
H	-4.432671	-3.873269	-1.234327
H	-4.790566	-3.673175	0.477456
H	-5.087805	-2.350130	-0.645718
H	3.509910	-1.121080	-1.832468
H	4.175090	0.472166	2.091963
H	-2.595026	0.874174	-2.016875
H	-4.611292	3.083635	0.835490

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	1.732837
Cl2	C21	1.727596
O3	C9	1.421774
O3	C8	1.388503
O4	C10	1.417996
O4	C8	1.403393
N5	C12	1.437647
N5	N6	1.336873
N5	C20	1.333892
N6	C22	1.307213
N7	C22	1.347266
N7	C20	1.310005
C8	C12	1.537664
C8	C13	1.525670
C9	C10	1.520483
C9	C11	1.512052
C9	H23	1.097783
C10	H24	1.095266
C10	H25	1.090021
C11	C14	1.522489
C11	H26	1.095162
C11	H27	1.094427
C12	H28	1.088477
C12	H29	1.088382
C13	C15	1.394924
C13	C16	1.391438
C14	C17	1.520744
C14	H30	1.093945
C14	H31	1.092707
C15	C18	1.386775
C16	C19	1.384791
C16	H32	1.080063
C17	H35	1.091827
C17	H34	1.091696
C17	H33	1.090502
C18	C21	1.383534
C18	H36	1.080976
C19	C21	1.382971
C19	H37	1.080827
C20	H38	1.078048
C22	H39	1.078668

Solvation input


CPCM Dielectric	-0.02508907Eh
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	-1817.03436740	Eh
Nuclear Repulsion	2179.38082472	Eh
Electronic Energy	-3996.41519213	Eh
One Electron Energy	-6824.10724840	Eh
Two Electron Energy	2827.69205627	Eh
Potential Energy	-3628.97597709	Eh
Kinetic Energy	1811.94160969	Eh
Virial Ratio	2.00281066
Dispersion correction	-0.022596124	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-35.45903	36.22509	0.76607
y	-9.13870	8.28055	-0.85816
z	9.70574	-9.04829	0.65745
μ [Debye]			3.36780

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1817.0343674	Eh
Final Single Point Energy	-1817.05696353
CPCM Dielectric	-0.02508907	Eh
Nuclear Repulsion	2179.38082472	Eh
Dispersion correction	-0.022596124	Eh

Report data

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