propiconazole_RR_CONF178_water

Title:	propiconazole_RR_CONF178_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/207165
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_RR_CONF178_water
Cl	0.177077	-0.977016	2.255466
Cl	0.317243	-5.226101	-0.953356
O	-0.575569	1.246778	0.468438
O	0.311725	1.395757	-1.580654
N	1.846189	2.656326	0.478402
N	1.560177	3.158235	1.682781
N	1.836617	4.810728	0.189685
C	0.474198	0.788498	-0.332319
C	-1.568071	1.873975	-0.343219
C	-1.078393	1.603014	-1.759305
C	-2.961328	1.356688	-0.033242
C	1.827829	1.240603	0.223683
C	0.442190	-0.734227	-0.456088
C	-3.124537	-0.158771	-0.033585
C	0.300434	-1.584771	0.638790
C	0.570318	-1.328087	-1.707718
C	-4.578607	-0.567207	0.150398
C	0.261067	-2.963296	0.497102
C	0.532853	-2.701692	-1.880744
C	1.993987	3.650274	-0.397912
C	0.372897	-3.509022	-0.769453
C	1.572549	4.444796	1.457655
H	-1.539431	2.951276	-0.145379
H	-1.553106	0.725068	-2.210658
H	-1.223713	2.451554	-2.425449
H	-3.637874	1.805265	-0.768682
H	-3.277306	1.750371	0.936719
H	2.609887	0.994389	-0.494006
H	2.065604	0.730188	1.153338
H	-2.521714	-0.592132	0.766658
H	-2.749687	-0.590462	-0.965537
H	0.699923	-0.707237	-2.582788
H	-4.686115	-1.652212	0.171144
H	-4.986799	-0.179429	1.085764
H	-5.203576	-0.190284	-0.661280
H	0.145224	-3.597567	1.364831
H	0.627809	-3.126619	-2.869908
H	2.239041	3.489723	-1.435102
H	1.387487	5.154722	2.248360

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	1.731538
Cl2	C21	1.727796
O3	C9	1.427313
O3	C8	1.397585
O4	C10	1.416792
O4	C8	1.397677
N5	C12	1.438572
N5	N6	1.335756
N5	C20	1.333305
N6	C22	1.306168
N7	C22	1.345877
N7	C20	1.310225
C8	C12	1.531618
C8	C13	1.528082
C9	C10	1.522663
C9	C11	1.518169
C9	H23	1.095691
C10	H24	1.095382
C10	H25	1.088525
C11	C14	1.524222
C11	H26	1.095357
C11	H27	1.093459
C12	H28	1.089639
C12	H29	1.086885
C13	C15	1.393656
C13	C16	1.391281
C14	C17	1.521509
C14	H31	1.093345
C14	H30	1.091598
C15	C18	1.386346
C16	C19	1.384967
C16	H32	1.080740
C17	H34	1.091743
C17	H35	1.091549
C17	H33	1.090516
C18	C21	1.383649
C18	H36	1.081052
C19	C21	1.382872
C19	H37	1.080752
C20	H38	1.077771
C22	H39	1.078637

Solvation input


CPCM Dielectric	-0.02882882Eh
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	-1817.03436790	Eh
Nuclear Repulsion	2197.13578431	Eh
Electronic Energy	-4014.17015221	Eh
One Electron Energy	-6859.74700083	Eh
Two Electron Energy	2845.57684863	Eh
Potential Energy	-3628.97549911	Eh
Kinetic Energy	1811.94113122	Eh
Virial Ratio	2.00281093
Dispersion correction	-0.023119020	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-21.11564	20.48209	-0.63355
y	17.35032	-18.28415	-0.93383
z	-8.05997	6.17084	-1.88913
μ [Debye]			5.59324

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1817.0343679	Eh
Final Single Point Energy	-1817.05748692
CPCM Dielectric	-0.02882882	Eh
Nuclear Repulsion	2197.13578431	Eh
Dispersion correction	-0.023119020	Eh

Report data

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