triticonazole_Z_CONF38_water

Title:	triticonazole_Z_CONF38_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/432648
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_CONF38_water
Cl	5.941250	0.066136	-0.283982
O	-2.630942	0.264543	1.687466
N	-2.182147	-1.830123	-0.266599
N	-2.308180	-2.620469	0.802601
N	-0.584613	-3.293500	-0.470001
C	-3.143891	1.879851	-0.134090
C	-2.434322	0.574869	0.331984
C	-2.415688	2.181056	-1.449174
C	-0.985832	0.819666	-0.055417
C	-0.951816	1.787565	-1.205422
C	-2.974192	-0.639897	-0.450564
C	-2.862518	2.996887	0.874853
C	-4.650206	1.744822	-0.309211
C	0.019047	0.209296	0.580897
C	1.456586	0.245009	0.325261
C	-1.145648	-2.234942	-1.000408
C	2.086948	1.024302	-0.651396
C	2.268119	-0.584261	1.109305
C	-1.335525	-3.477386	0.631524
C	3.458901	0.973553	-0.837752
C	3.638956	-0.647484	0.934532
C	4.227401	0.135968	-0.045433
H	-2.519949	3.227298	-1.738950
H	-2.838872	1.590361	-2.264920
H	-0.350303	2.663573	-0.949468
H	-0.493428	1.353126	-2.097688
H	-2.998198	-0.431829	-1.518840
H	-3.994135	-0.864593	-0.141108
H	-3.371901	2.828366	1.825323
H	-1.798004	3.126546	1.085398
H	-3.228810	3.947000	0.483001
H	-5.084785	2.709109	-0.579120
H	-4.923130	1.042107	-1.097711
H	-5.132967	1.419373	0.614564
H	-2.160420	0.913568	2.222955
H	-0.252506	-0.447500	1.403117
H	-0.850546	-1.747120	-1.915930
H	1.522190	1.687141	-1.287950
H	1.814456	-1.200533	1.875652
H	-1.165173	-4.281106	1.330787
H	3.920198	1.585368	-1.600955
H	4.236677	-1.301410	1.554566

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	1.731780
O2	C7	1.404384
O2	H35	0.964040
N3	C11	1.441463
N3	N4	1.335560
N3	C16	1.332923
N4	C19	1.307529
N5	C16	1.310205
N5	C19	1.345749
C6	C12	1.531309
C6	C13	1.522460
C6	C8	1.533118
C6	C7	1.556821
C7	C11	1.542562
C7	C9	1.519253
C8	H24	1.092450
C8	H23	1.090625
C8	C10	1.535308
C9	C14	1.336873
C9	C10	1.503495
C10	H25	1.093033
C10	H26	1.093158
C11	H27	1.088615
C11	H28	1.089282
C12	H30	1.092854
C12	H31	1.091069
C12	H29	1.091450
C13	H34	1.091941
C13	H32	1.091586
C13	H33	1.090884
C14	C15	1.460529
C14	H36	1.086815
C15	C17	1.399469
C15	C18	1.400357
C16	H37	1.078534
C17	C20	1.385482
C17	H38	1.078660
C18	C21	1.383379
C18	H39	1.083000
C19	H40	1.078867
C20	H41	1.081476
C20	C22	1.385608
C21	H42	1.081356
C21	C22	1.385784

Solvation input


CPCM Dielectric	-0.03781093Eh
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	-1359.61889172	Eh
Nuclear Repulsion	1954.47198635	Eh
Electronic Energy	-3314.09087806	Eh
One Electron Energy	-5739.98736108	Eh
Two Electron Energy	2425.89648302	Eh
Potential Energy	-2714.63393247	Eh
Kinetic Energy	1355.01504075	Eh
Virial Ratio	2.00339764
Dispersion correction	-0.023955932	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-35.79770	34.48251	-1.31519
y	16.58915	-14.13854	2.45061
z	-2.15271	1.06703	-1.08568
μ [Debye]			7.58882

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1359.61889172	Eh
Final Single Point Energy	-1359.64284765
CPCM Dielectric	-0.03781093	Eh
Nuclear Repulsion	1954.47198635	Eh
Dispersion correction	-0.023955932	Eh

Report data

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