triticonazole_Z_CONF3_gas

Title:	triticonazole_Z_CONF3_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/205594
Program:	Orca 4.2.1 - RELEASE
Author:	Pla Terrada, Paula
Formula:	C17H20ClN3O
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

42
triticonazole_Z_CONF3_gas
Cl	5.913019	0.153162	-0.412773
O	-2.768900	0.127608	1.645220
N	-2.132450	-1.780075	-0.483751
N	-2.285534	-2.497497	0.635616
N	-0.648085	-3.363585	-0.618296
C	-3.135499	1.884461	0.029233
C	-2.438280	0.535150	0.354507
C	-2.292345	2.409883	-1.139090
C	-0.961146	0.846341	0.124292
C	-0.848537	2.050175	-0.775074
C	-2.867315	-0.552657	-0.665227
C	-2.994731	2.822646	1.232819
C	-4.613514	1.760506	-0.320685
C	0.018057	0.092664	0.626932
C	1.458958	0.176504	0.379842
C	-1.140632	-2.302661	-1.211443
C	2.205702	-1.002087	0.466089
C	2.141383	1.351171	0.058588
C	-1.378360	-3.439299	0.508499
C	3.566426	-1.021203	0.220330
C	3.505296	1.349097	-0.181553
C	4.212585	0.160600	-0.105471
H	-2.430081	3.481531	-1.290798
H	-2.587617	1.930137	-2.076907
H	-0.390825	2.882874	-0.235386
H	-0.215049	1.869128	-1.647465
H	-2.703706	-0.225291	-1.691316
H	-3.928284	-0.776820	-0.548048
H	-1.966530	2.905833	1.587675
H	-3.335143	3.823231	0.959136
H	-3.597174	2.482938	2.073279
H	-5.165155	1.252463	0.472047
H	-5.055169	2.751070	-0.441045
H	-4.787176	1.224330	-1.255622
H	-2.656521	-0.829436	1.732083
H	-0.265538	-0.735661	1.270588
H	-0.815308	-1.885590	-2.151689
H	1.703821	-1.931327	0.707052
H	1.617025	2.294227	0.016995
H	-1.247060	-4.206366	1.255478
H	4.120027	-1.947845	0.281326
H	4.017061	2.270980	-0.421146

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	1.727995
O2	C7	1.393320
O2	H35	0.967526
N3	C11	1.442052
N3	N4	1.338324
N3	C16	1.336538
N4	C19	1.313817
N5	C19	1.344880
N5	C16	1.311482
C6	C7	1.553241
C6	C8	1.533609
C6	C12	1.532523
C6	C13	1.523921
C7	C11	1.551532
C7	C9	1.527011
C8	C10	1.531822
C8	H24	1.094003
C8	H23	1.091062
C9	C10	1.506903
C9	C14	1.333984
C10	H26	1.093230
C10	H25	1.092772
C11	H28	1.090704
C11	H27	1.089401
C12	H30	1.091766
C12	H29	1.090890
C12	H31	1.088445
C13	H34	1.091673
C13	H32	1.091256
C13	H33	1.091221
C14	C15	1.464335
C14	H36	1.086665
C15	C17	1.397906
C15	C18	1.395977
C16	H37	1.078817
C17	C20	1.382871
C17	H38	1.083252
C18	C21	1.384894
C18	H39	1.079831
C19	H40	1.078707
C20	C22	1.385758
C20	H41	1.081138
C21	C22	1.385125
C21	H42	1.081285

Total SCF energy

	Value	Units
Total Energy	-1359.60068459	Eh
Nuclear Repulsion	1958.34666878	Eh
Electronic Energy	-3317.94735337	Eh
One Electron Energy	-5747.35869592	Eh
Two Electron Energy	2429.41134255	Eh
Potential Energy	-2714.58666108	Eh
Kinetic Energy	1354.98597650	Eh
Virial Ratio	2.00340572
Dispersion correction	-0.024241369	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-35.72891	34.65671	-1.07220
y	15.20607	-14.52642	0.67964
z	-0.68442	-0.12943	-0.81385
μ [Debye]			3.83287

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1359.60068459	Eh
Final Single Point Energy	-1359.62492596
Nuclear Repulsion	1958.34666878	Eh
Dispersion correction	-0.024241369	Eh

Report data

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