tebuconazole_CONF85_gas

Title:	tebuconazole_CONF85_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/206527
Program:	Orca 4.2.1 - RELEASE
Author:	Pla Terrada, Paula
Formula:	C16H22ClN3O
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

43
tebuconazole_CONF85_gas
Cl	4.812980	4.639214	-0.189638
O	-1.195117	-0.990747	1.671533
N	-1.890318	-3.140750	-0.268369
N	-2.030602	-3.626155	0.967768
N	-3.262249	-4.815179	-0.470274
C	-1.361703	-0.735793	0.298542
C	-2.801258	-0.157931	0.012059
C	-0.283921	0.308049	-0.056742
C	-1.032157	-2.005716	-0.516975
C	-2.917175	1.256481	0.599489
C	-3.094236	-0.078901	-1.489898
C	-3.909964	-0.991151	0.672137
C	1.171416	-0.144011	0.114821
C	2.106692	1.029958	0.042409
C	-2.630061	-3.864406	-1.114683
C	2.289566	1.860457	1.144572
C	2.780349	1.345023	-1.131711
C	-2.866706	-4.625678	0.800660
C	3.116822	2.969062	1.082704
C	3.613213	2.450598	-1.213954
C	3.775754	3.258861	-0.102049
H	-0.433531	1.167376	0.597454
H	-0.428225	0.675525	-1.076494
H	-1.064084	-1.797115	-1.585829
H	-0.016370	-2.321788	-0.278489
H	-2.613532	1.281911	1.646472
H	-3.955005	1.589979	0.551383
H	-2.325707	1.991823	0.053738
H	-2.332087	0.475802	-2.039991
H	-4.041710	0.436164	-1.656672
H	-3.193547	-1.063104	-1.951465
H	-4.865707	-0.483381	0.530988
H	-4.030816	-1.985955	0.248281
H	-3.761958	-1.091012	1.746712
H	1.457621	-0.863914	-0.655563
H	1.280200	-0.648074	1.077362
H	-1.544415	-1.868875	1.879857
H	-2.676433	-3.668976	-2.175097
H	1.778025	1.635229	2.073156
H	2.659993	0.713568	-2.004056
H	-3.194856	-5.237189	1.626169
H	3.252090	3.601798	1.948937
H	4.133160	2.678759	-2.134157

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	C21	1.728839
O2	C6	1.406363
O2	H37	0.967738
N3	C9	1.444489
N3	C15	1.336841
N3	N4	1.335415
N4	C18	1.313789
N5	C18	1.344484
N5	C15	1.311066
C6	C7	1.577440
C6	C9	1.544789
C6	C8	1.541897
C7	C12	1.535965
C7	C10	1.535927
C7	C11	1.532304
C8	C13	1.533557
C8	H23	1.093506
C8	H22	1.090320
C9	H25	1.090229
C9	H24	1.089487
C10	H27	1.091158
C10	H26	1.090422
C10	H28	1.090141
C11	H31	1.091587
C11	H29	1.091407
C11	H30	1.091244
C12	H32	1.091420
C12	H34	1.089307
C12	H33	1.088069
C13	C14	1.502727
C13	H35	1.092550
C13	H36	1.091970
C14	C16	1.392097
C14	C17	1.389834
C15	H38	1.079269
C16	C19	1.384625
C16	H39	1.083822
C17	C20	1.386623
C17	H40	1.083608
C18	H41	1.078468
C19	C21	1.386295
C19	H42	1.081209
C20	C21	1.384211
C20	H43	1.081284

Total SCF energy

	Value	Units
Total Energy	-1322.71367471	Eh
Nuclear Repulsion	1802.52687911	Eh
Electronic Energy	-3125.24055382	Eh
One Electron Energy	-5386.30601796	Eh
Two Electron Energy	2261.06546414	Eh
Potential Energy	-2640.89767780	Eh
Kinetic Energy	1318.18400309	Eh
Virial Ratio	2.00343630
Dispersion correction	-0.023247259	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-30.84644	30.53161	-0.31483
y	-11.04804	10.90363	-0.14441
z	-1.91047	1.16360	-0.74687
μ [Debye]			2.09261

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1322.71367471	Eh
Final Single Point Energy	-1322.73692197
Nuclear Repulsion	1802.52687911	Eh
Dispersion correction	-0.023247259	Eh

Report data

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