triticonazole_Z_CONF7_gas

Title:	triticonazole_Z_CONF7_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/205590
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_CONF7_gas
Cl	5.971841	0.197546	-0.248947
O	-2.680255	0.290384	1.636929
N	-2.180663	-1.846853	-0.300466
N	-2.244236	-2.420439	0.906376
N	-0.761831	-3.492349	-0.380007
C	-3.135100	1.862481	-0.137736
C	-2.428587	0.547882	0.291101
C	-2.381311	2.226408	-1.422116
C	-0.968283	0.818841	-0.059998
C	-0.917240	1.869297	-1.138451
C	-2.923051	-0.640754	-0.572452
C	-2.885395	2.934472	0.928343
C	-4.637069	1.725784	-0.352747
C	0.037090	0.178264	0.540132
C	1.477433	0.246773	0.303720
C	-1.279907	-2.491249	-1.048848
C	2.122596	1.201749	-0.487546
C	2.279322	-0.720247	0.918653
C	-1.377750	-3.403602	0.811524
C	3.496322	1.189880	-0.657022
C	3.651621	-0.748269	0.755278
C	4.257952	0.213412	-0.036461
H	-2.510572	3.276811	-1.687073
H	-2.762793	1.650386	-2.270457
H	-0.380754	2.751213	-0.777683
H	-0.386139	1.533074	-2.033221
H	-2.821258	-0.430913	-1.636673
H	-3.976126	-0.839770	-0.368587
H	-3.410609	2.705567	1.853873
H	-1.828719	3.045863	1.175911
H	-3.245930	3.899877	0.567799
H	-5.127452	1.331024	0.538498
H	-5.077686	2.701944	-0.561760
H	-4.889361	1.080321	-1.196231
H	-2.577354	-0.654623	1.819621
H	-0.232600	-0.522343	1.325222
H	-1.039927	-2.204516	-2.060859
H	1.562464	1.983312	-0.975922
H	1.812211	-1.477297	1.536388
H	-1.194150	-4.081619	1.630134
H	3.973765	1.942321	-1.269378
H	4.245437	-1.510693	1.239856

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	1.727084
O2	C7	1.393160
O2	H35	0.967989
N3	C11	1.442148
N3	N4	1.337726
N3	C16	1.336669
N4	C19	1.313927
N5	C19	1.344239
N5	C16	1.310707
C6	C7	1.552814
C6	C8	1.533060
C6	C12	1.532332
C6	C13	1.523426
C7	C11	1.550185
C7	C9	1.526164
C8	C10	1.533459
C8	H24	1.094081
C8	H23	1.090989
C9	C10	1.506361
C9	C14	1.334642
C10	H25	1.093502
C10	H26	1.093493
C11	H28	1.090933
C11	H27	1.089478
C12	H31	1.091780
C12	H30	1.090991
C12	H29	1.088510
C13	H34	1.091668
C13	H33	1.091200
C13	H32	1.091159
C14	C15	1.461223
C14	H36	1.086255
C15	C18	1.398677
C15	C17	1.397969
C16	H37	1.078876
C17	C20	1.384192
C17	H38	1.078471
C18	C21	1.382274
C18	H39	1.083012
C19	H40	1.078674
C20	C22	1.385159
C20	H41	1.081249
C21	C22	1.385395
C21	H42	1.081075

Total SCF energy

	Value	Units
Total Energy	-1359.60100012	Eh
Nuclear Repulsion	1951.17875870	Eh
Electronic Energy	-3310.77975882	Eh
One Electron Energy	-5733.03578743	Eh
Two Electron Energy	2422.25602860	Eh
Potential Energy	-2714.59193467	Eh
Kinetic Energy	1354.99093455	Eh
Virial Ratio	2.00340229
Dispersion correction	-0.023724826	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-36.03237	34.92826	-1.10411
y	14.68495	-14.09035	0.59460
z	-2.64896	1.77224	-0.87673
μ [Debye]			3.88925

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1359.60100012	Eh
Final Single Point Energy	-1359.62472495
Nuclear Repulsion	1951.1787587	Eh
Dispersion correction	-0.023724826	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License