triticonazole_Z_CONF35_water

Title:	triticonazole_Z_CONF35_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/432649
Program:	Orca 4.2.1 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C17H20ClN3O
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

42
triticonazole_Z_CONF35_water
Cl	5.901502	0.017788	-0.314584
O	-2.697665	0.104032	1.695761
N	-2.129301	-1.757040	-0.481292
N	-2.241082	-2.655686	0.500302
N	-0.522776	-3.178398	-0.847524
C	-3.152810	1.901864	0.033724
C	-2.445271	0.561421	0.391393
C	-2.357321	2.355338	-1.196096
C	-0.982561	0.859079	0.103074
C	-0.900807	1.988020	-0.887663
C	-2.936979	-0.564615	-0.541676
C	-2.949012	2.901770	1.175142
C	-4.644614	1.771743	-0.241473
C	-0.002358	0.141408	0.660437
C	1.438267	0.193791	0.420618
C	-1.094688	-2.073800	-1.260229
C	2.196193	-0.918094	0.805645
C	2.114703	1.261059	-0.178325
C	-1.262389	-3.482149	0.235231
C	3.560312	-0.985200	0.584164
C	3.481727	1.213073	-0.399130
C	4.195360	0.086204	-0.024012
H	-2.483302	3.420972	-1.390726
H	-2.703842	1.833080	-2.091249
H	-0.381560	2.844204	-0.450108
H	-0.338187	1.714286	-1.783921
H	-2.936281	-0.234175	-1.579002
H	-3.961066	-0.838545	-0.289911
H	-3.511437	2.623053	2.067832
H	-1.901703	3.016415	1.464775
H	-3.305878	3.886612	0.869956
H	-5.078172	2.756133	-0.427370
H	-4.862701	1.159074	-1.117338
H	-5.173482	1.340992	0.611118
H	-2.250686	0.689254	2.317739
H	-0.298138	-0.643754	1.351564
H	-0.808599	-1.490340	-2.121014
H	1.703258	-1.757453	1.280752
H	1.589986	2.157812	-0.470011
H	-1.079469	-4.351614	0.847172
H	4.117377	-1.862510	0.883047
H	3.981707	2.053498	-0.860671

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	C22	1.732060
O2	H35	0.963915
O2	C7	1.405092
N3	C16	1.333231
N3	C11	1.441481
N3	N4	1.335510
N4	C19	1.308107
N5	C16	1.310552
N5	C19	1.345976
C6	C12	1.531072
C6	C13	1.522545
C6	C8	1.533264
C6	C7	1.557346
C7	C11	1.542839
C7	C9	1.520279
C8	H24	1.092762
C8	H23	1.090563
C8	C10	1.533456
C9	C14	1.336601
C9	C10	1.504244
C10	H25	1.092759
C10	H26	1.093046
C11	H27	1.088686
C11	H28	1.089577
C12	H30	1.092651
C12	H31	1.091057
C12	H29	1.091284
C13	H34	1.091860
C13	H32	1.091583
C13	H33	1.090901
C14	C15	1.461389
C14	H36	1.087024
C15	C18	1.398342
C15	C17	1.399638
C16	H37	1.078528
C17	H38	1.083160
C17	C20	1.383610
C18	C21	1.385573
C18	H39	1.079155
C19	H40	1.078842
C20	C22	1.386027
C20	H41	1.081353
C21	H42	1.081348
C21	C22	1.385575

Solvation input


CPCM Dielectric	-0.03672711Eh
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	-1359.61817533	Eh
Nuclear Repulsion	1958.85344338	Eh
Electronic Energy	-3318.47161871	Eh
One Electron Energy	-5748.76939526	Eh
Two Electron Energy	2430.29777655	Eh
Potential Energy	-2714.62871194	Eh
Kinetic Energy	1355.01053661	Eh
Virial Ratio	2.00340044
Dispersion correction	-0.024261496	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-35.76019	34.43552	-1.32468
y	17.06332	-14.52385	2.53947
z	-0.37023	-0.41043	-0.78066
μ [Debye]			7.54580

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1359.61817533	Eh
Final Single Point Energy	-1359.64243683
CPCM Dielectric	-0.03672711	Eh
Nuclear Repulsion	1958.85344338	Eh
Dispersion correction	-0.024261496	Eh

Report data

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