propiconazole_RS_CONF300_water

Title:	propiconazole_RS_CONF300_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/206914
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_CONF300_water
Cl	0.477056	1.979311	1.265000
Cl	5.086093	0.136581	-0.629263
O	-1.209561	-1.904432	-0.283992
O	-1.504276	-0.101121	0.987213
N	-1.328566	1.544861	-1.493156
N	-2.089375	2.447197	-0.867677
N	-0.382260	3.453694	-1.921600
C	-0.913639	-0.534930	-0.191942
C	-1.520051	-2.406194	1.021003
C	-1.344399	-1.169098	1.904162
C	-2.924836	-2.981838	1.021083
C	-1.583588	0.132815	-1.398272
C	0.604651	-0.329954	-0.217998
C	-3.254128	-3.732567	2.304985
C	1.281104	0.740812	0.365257
C	1.370751	-1.241812	-0.943058
C	-4.664172	-4.302578	2.290425
C	2.658024	0.884491	0.247847
C	2.740868	-1.117576	-1.083210
C	-0.314241	2.158869	-2.105417
C	3.375410	-0.047661	-0.477010
C	-1.482005	3.567935	-1.153277
H	-0.795669	-3.182398	1.285067
H	-2.101181	-1.073134	2.681841
H	-0.357815	-1.142125	2.378749
H	-3.024353	-3.665340	0.172828
H	-3.648973	-2.175070	0.863780
H	-2.660184	-0.020387	-1.342830
H	-1.223972	-0.340489	-2.310686
H	-3.142643	-3.070341	3.168684
H	-2.532472	-4.542096	2.447555
H	0.886458	-2.082419	-1.419373
H	-4.801434	-4.999786	1.462012
H	-4.885890	-4.840029	3.212781
H	-5.409617	-3.512873	2.181812
H	3.156876	1.721212	0.716571
H	3.297672	-1.846450	-1.654805
H	0.424670	1.632291	-2.689233
H	-1.855779	4.516272	-0.800300

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	1.729136
Cl2	C21	1.727299
O3	C9	1.432195
O3	C8	1.404129
O4	C10	1.416662
O4	C8	1.388326
N5	C12	1.438024
N5	N6	1.335764
N5	C20	1.334438
N6	C22	1.306338
N7	C22	1.346406
N7	C20	1.309575
C8	C12	1.532954
C8	C13	1.532285
C9	C10	1.530108
C9	C11	1.518152
C9	H23	1.094053
C10	H25	1.095129
C10	H24	1.089363
C11	C14	1.523296
C11	H27	1.095442
C11	H26	1.093899
C12	H29	1.088963
C12	H28	1.088854
C13	C15	1.394387
C13	C16	1.394312
C14	C17	1.520970
C14	H30	1.094051
C14	H31	1.093824
C15	C18	1.389366
C16	C19	1.382859
C16	H32	1.080757
C17	H33	1.091425
C17	H35	1.091384
C17	H34	1.090300
C18	C21	1.381654
C18	H36	1.081045
C19	C21	1.383777
C19	H37	1.080745
C20	H38	1.078942
C22	H39	1.078723

Solvation input


CPCM Dielectric	-0.03174374Eh
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	-1817.03299651	Eh
Nuclear Repulsion	2185.74056565	Eh
Electronic Energy	-4002.77356216	Eh
One Electron Energy	-6837.22504302	Eh
Two Electron Energy	2834.45148086	Eh
Potential Energy	-3628.96646573	Eh
Kinetic Energy	1811.93346923	Eh
Virial Ratio	2.00281441
Dispersion correction	-0.022272109	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-34.42834	34.28456	-0.14378
y	-29.43727	26.62687	-2.81040
z	8.72044	-8.56860	0.15183
μ [Debye]			7.16321

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1817.03299651	Eh
Final Single Point Energy	-1817.05526862
CPCM Dielectric	-0.03174374	Eh
Nuclear Repulsion	2185.74056565	Eh
Dispersion correction	-0.022272109	Eh

Report data

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