triticonazole_E_CONF1_gas

Title:	triticonazole_E_CONF1_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/467059
Program:	Orca 5.0.2 - RELEASE
Author:	Alcamí, Manuel
Formula:	C17H21ClN3O
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

43
triticonazole_E_CONF1_gas
O	-1.460360	0.393789	1.557147
N	-0.484810	-1.773718	0.087566
N	-0.042969	-2.341488	-1.045001
N	1.601793	-2.005911	0.340201
C	-3.704967	0.291268	0.499835
C	-2.167192	0.028359	0.400980
C	-4.136640	0.228967	-0.967459
C	-1.769789	0.747305	-0.886499
C	-3.012661	0.924348	-1.734844
C	-1.902089	-1.476260	0.266592
C	-3.929393	1.709871	1.039427
C	-4.459263	-0.693014	1.385190
C	-0.576182	1.158865	-1.322453
C	0.500419	-1.553013	0.929731
C	1.231991	-2.470426	-0.883278
C	0.786372	1.064311	-0.766844
C	3.445697	0.852571	0.090114
C	1.174103	1.508367	0.498177
C	1.787466	0.576488	-1.612602
C	3.103284	0.460994	-1.196289
C	2.485769	1.396309	0.932225
Cl	5.070113	0.682880	0.635387
H	-5.108053	0.697262	-1.126256
H	-4.245371	-0.809538	-1.292883
H	-3.228410	1.987608	-1.862518
H	-2.880068	0.517078	-2.737899
H	-2.403175	-1.904215	-0.597508
H	-2.239267	-2.003593	1.159039
H	-4.978966	1.981910	0.929096
H	-3.709749	1.785731	2.106762
H	-3.351027	2.472818	0.512498
H	-5.499222	-0.381889	1.486441
H	-4.479688	-1.704249	0.975609
H	-4.039830	-0.737352	2.392134
H	-1.640750	1.317463	1.757181
H	0.426656	-1.108333	1.906677
H	1.911025	-2.893256	-1.604112
H	0.458828	1.986030	1.148792
H	1.531737	0.285562	-2.624486
H	3.861746	0.091074	-1.873543
H	2.767647	1.760462	1.911065
H	-0.586336	1.596266	-2.318787
H	2.540835	-1.925226	0.705045

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	1

Bond distances

Atom1	Atom2	Distance
O1	H35	0.962147
O1	C6	1.403522
N2	C14	1.314773
N2	N3	1.341750
N2	C10	1.459182
N3	C15	1.291628
N4	H43	1.010654
N4	C14	1.328792
N4	C15	1.359937
C5	C11	1.534262
C5	C7	1.530743
C5	C6	1.563216
C5	C12	1.523689
C6	C10	1.533694
C6	C8	1.527224
C7	H24	1.093717
C7	C9	1.528320
C7	H23	1.090027
C8	C9	1.515178
C8	C13	1.335715
C9	H26	1.090674
C9	H25	1.092415
C10	H27	1.086693
C10	H28	1.090060
C11	H31	1.092817
C11	H30	1.092338
C11	H29	1.089854
C12	H33	1.091224
C12	H34	1.091708
C12	H32	1.090213
C13	C16	1.474515
C13	H42	1.088166
C14	H36	1.075920
C15	H37	1.076789
C16	C18	1.395636
C16	C19	1.398380
C17	C20	1.387592
C17	Cl22	1.721873
C17	C21	1.387899
C18	H38	1.078462
C18	C21	1.386154
C19	C20	1.384930
C19	H39	1.083487
C20	H40	1.082025
C21	H41	1.081753

Total SCF energy

	Value	Units
Total Energy	-1359.97612281	Eh
Nuclear Repulsion	2066.38887365	Eh
Electronic Energy	-3426.36499645	Eh
One Electron Energy	-5941.70211238	Eh
Two Electron Energy	2515.33711593	Eh
Potential Energy	-2715.31701129	Eh
Kinetic Energy	1355.34088848	Eh
Virial Ratio	2.00341998

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-39.69474	39.23679	-0.45795
y	1.59697	-3.23591	-1.63895
z	0.07291	0.34040	0.41331
μ [Debye]			4.45119

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1359.97612281	Eh
Dispersion correction	-0.0284554	Eh
Final Single Point Energy	-1360.00457821	Eh
Nuclear Repulsion	2066.38887365	Eh

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