propiconazole_RS_CONF18_water

Title:	propiconazole_RS_CONF18_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/206957
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_CONF18_water
Cl	0.803434	-0.705635	-2.185217
Cl	5.665191	-0.756930	-0.012118
O	-1.031864	-0.459173	0.094916
O	-0.498711	0.846366	1.844863
N	-1.950238	2.082023	-0.353798
N	-2.565783	2.775344	0.609930
N	-4.070257	1.846237	-0.774031
C	-0.208231	0.583787	0.497674
C	-1.542325	-1.133880	1.237677
C	-1.496703	-0.049700	2.303798
C	-2.934302	-1.650511	0.950315
C	-0.534720	1.830189	-0.341586
C	1.268627	0.230869	0.348039
C	-3.008459	-2.628183	-0.214588
C	1.792964	-0.345217	-0.809100
C	2.159581	0.505763	1.380914
C	-4.426192	-3.126602	-0.448522
C	3.139850	-0.653404	-0.927498
C	3.509739	0.212628	1.288272
C	-2.859081	1.520409	-1.152523
C	3.987174	-0.371676	0.129360
C	-3.827225	2.606707	0.311297
H	-0.876724	-1.965717	1.501844
H	-2.455816	0.471046	2.394584
H	-1.217336	-0.437250	3.283613
H	-3.597637	-0.799624	0.762512
H	-3.300649	-2.132996	1.861860
H	-0.202357	1.707802	-1.370725
H	-0.019615	2.697987	0.065947
H	-2.345545	-3.477519	-0.025259
H	-2.638821	-2.142589	-1.120942
H	1.797101	0.959903	2.291330
H	-4.815201	-3.650074	0.426803
H	-5.105348	-2.299615	-0.664481
H	-4.472462	-3.816841	-1.291515
H	3.517567	-1.107069	-1.833027
H	4.171598	0.437701	2.112587
H	-2.597698	0.907657	-2.000100
H	-4.609746	3.062629	0.897328

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	1.732850
Cl2	C21	1.727477
O3	C9	1.421866
O3	C8	1.388651
O4	C10	1.417584
O4	C8	1.402941
N5	C12	1.437797
N5	N6	1.337296
N5	C20	1.333929
N6	C22	1.307232
N7	C22	1.347337
N7	C20	1.310102
C8	C12	1.537683
C8	C13	1.525795
C9	C10	1.521230
C9	C11	1.512311
C9	H23	1.097616
C10	H24	1.095133
C10	H25	1.090082
C11	C14	1.522610
C11	H26	1.095122
C11	H27	1.094494
C12	H28	1.088380
C12	H29	1.088343
C13	C15	1.394910
C13	C16	1.391473
C14	C17	1.520892
C14	H30	1.093925
C14	H31	1.092663
C15	C18	1.386759
C16	C19	1.384716
C16	H32	1.080043
C17	H34	1.091695
C17	H33	1.091579
C17	H35	1.090508
C18	C21	1.383574
C18	H36	1.080956
C19	C21	1.382907
C19	H37	1.080838
C20	H38	1.078041
C22	H39	1.078720

Solvation input


CPCM Dielectric	-0.02511712Eh
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	-1817.03432179	Eh
Nuclear Repulsion	2179.36332251	Eh
Electronic Energy	-3996.39764430	Eh
One Electron Energy	-6824.07434501	Eh
Two Electron Energy	2827.67670071	Eh
Potential Energy	-3628.97357121	Eh
Kinetic Energy	1811.93924942	Eh
Virial Ratio	2.00281194
Dispersion correction	-0.022612599	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-35.57779	36.34393	0.76614
y	-9.13140	8.26654	-0.86487
z	9.50854	-8.86538	0.64316
μ [Debye]			3.36116

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1817.03432179	Eh
Final Single Point Energy	-1817.05693438
CPCM Dielectric	-0.02511712	Eh
Nuclear Repulsion	2179.36332251	Eh
Dispersion correction	-0.022612599	Eh

Report data

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