propiconazole_RS_CONF318_water

Title:	propiconazole_RS_CONF318_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/206907
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_CONF318_water
Cl	1.190761	-0.178228	-2.464793
Cl	5.658965	-0.531961	0.410305
O	-1.007841	-0.479911	-0.524843
O	-0.815644	0.372102	1.539074
N	-1.979366	2.133106	-0.346116
N	-2.720989	1.873171	-1.425937
N	-4.027417	2.477681	0.295533
C	-0.305005	0.445272	0.232964
C	-1.542852	-1.477330	0.336497
C	-1.741071	-0.699140	1.632653
C	-2.799478	-2.037829	-0.303753
C	-0.568757	1.858394	-0.307559
C	1.196405	0.170563	0.250762
C	-3.352451	-3.289021	0.371322
C	1.930249	-0.108983	-0.901527
C	1.899074	0.242670	1.450297
C	-3.894906	-3.086056	1.779442
C	3.298802	-0.331613	-0.860601
C	3.265594	0.031966	1.518813
C	-2.772444	2.478565	0.670972
C	3.954321	-0.259948	0.355444
C	-3.933056	2.097916	-0.993685
H	-0.807594	-2.280271	0.480556
H	-2.758298	-0.302532	1.719726
H	-1.519169	-1.288936	2.521782
H	-2.562027	-2.286891	-1.340674
H	-3.566401	-1.256213	-0.336697
H	-0.166226	1.985771	-1.309313
H	-0.081461	2.586430	0.339260
H	-2.581418	-4.064463	0.383712
H	-4.155417	-3.676282	-0.259331
H	1.369600	0.469324	2.363966
H	-3.113652	-2.831633	2.496446
H	-4.645337	-2.293814	1.807866
H	-4.369374	-3.998185	2.143369
H	3.841546	-0.554284	-1.768561
H	3.778487	0.096471	2.468024
H	-2.398286	2.743757	1.646461
H	-4.790735	1.990872	-1.638931

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	1.730733
Cl2	C21	1.727082
O3	C9	1.422318
O3	C8	1.387160
O4	C10	1.418708
O4	C8	1.404290
N5	C12	1.437627
N5	N6	1.335509
N5	C20	1.335209
N6	C22	1.306315
N7	C22	1.347297
N7	C20	1.309928
C8	C12	1.535788
C8	C13	1.526438
C9	C10	1.524759
C9	C11	1.517626
C9	H23	1.098213
C10	H24	1.095276
C10	H25	1.089794
C11	C14	1.525446
C11	H27	1.095527
C11	H26	1.092529
C12	H29	1.088976
C12	H28	1.087091
C13	C15	1.394433
C13	C16	1.392059
C14	C17	1.522581
C14	H30	1.093598
C14	H31	1.091993
C15	C18	1.387147
C16	C19	1.384365
C16	H32	1.080049
C17	H34	1.091605
C17	H35	1.090661
C17	H33	1.090497
C18	C21	1.383332
C18	H36	1.080993
C19	C21	1.383107
C19	H37	1.080843
C20	H38	1.077915
C22	H39	1.078617

Solvation input


CPCM Dielectric	-0.02688154Eh
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	-1817.03299482	Eh
Nuclear Repulsion	2167.38989251	Eh
Electronic Energy	-3984.42288733	Eh
One Electron Energy	-6800.21718330	Eh
Two Electron Energy	2815.79429597	Eh
Potential Energy	-3628.97183814	Eh
Kinetic Energy	1811.93884331	Eh
Virial Ratio	2.00281144
Dispersion correction	-0.022176662	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-35.96173	36.71063	0.74890
y	-13.09601	12.32633	-0.76968
z	13.86030	-12.38750	1.47280
μ [Debye]			4.63305

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1817.03299482	Eh
Final Single Point Energy	-1817.05517148
CPCM Dielectric	-0.02688154	Eh
Nuclear Repulsion	2167.38989251	Eh
Dispersion correction	-0.022176662	Eh

Report data

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