tebuconazole_CONF100_water

Title:	tebuconazole_CONF100_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/433609
Program:	Orca 4.2.1 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C16H22ClN3O
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

43
tebuconazole_CONF100_water
Cl	5.372877	2.051897	-0.992218
O	-2.203286	-0.443804	1.862003
N	-1.359907	-2.718468	0.122726
N	-0.821657	-2.918859	1.331129
N	0.454717	-3.856079	-0.252580
C	-2.303538	-0.429748	0.450368
C	-3.567663	0.421729	0.088995
C	-0.983120	0.078526	-0.165896
C	-2.526990	-1.880134	-0.047590
C	-4.860661	-0.362911	0.361936
C	-3.654832	1.700507	0.932107
C	-3.553890	0.815101	-1.389793
C	-0.496103	1.473637	0.234680
C	0.966483	1.638153	-0.074142
C	-0.583456	-3.270366	-0.805287
C	1.928019	1.026813	0.729201
C	1.400810	2.373595	-1.171718
C	0.260825	-3.602701	1.052074
C	3.280772	1.145991	0.455956
C	2.752087	2.506476	-1.463655
C	3.681552	1.889795	-0.643733
H	-1.027998	0.006648	-1.255833
H	-0.195615	-0.619201	0.133085
H	-3.347376	-2.343847	0.496399
H	-2.774394	-1.903223	-1.107514
H	-5.013033	-1.190774	-0.332095
H	-5.718578	0.301564	0.244565
H	-4.896646	-0.759685	1.377968
H	-2.810510	2.371321	0.793531
H	-3.745018	1.488777	1.996669
H	-4.548322	2.256724	0.639770
H	-4.492393	1.308314	-1.649292
H	-2.750807	1.513624	-1.628190
H	-3.453998	-0.044662	-2.055203
H	-0.655005	1.626927	1.303915
H	-1.057428	2.250382	-0.285619
H	-1.569627	-1.132404	2.111652
H	-0.811980	-3.229536	-1.858358
H	1.619671	0.448296	1.592225
H	0.677110	2.859529	-1.814645
H	0.932821	-3.936270	1.826837
H	4.010358	0.668798	1.095893
H	3.069876	3.086557	-2.319389

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	1.734445
O2	C6	1.415260
O2	H37	0.968513
N3	C9	1.447029
N3	C15	1.329916
N3	N4	1.337949
N4	C18	1.310450
N5	C18	1.343100
N5	C15	1.313906
C6	C9	1.549681
C6	C7	1.566402
C6	C8	1.543252
C7	C12	1.530276
C7	C11	1.534180
C7	C10	1.536880
C8	H22	1.093226
C8	H23	1.093790
C8	C13	1.531007
C9	H25	1.088660
C9	H24	1.088112
C10	H26	1.090987
C10	H28	1.091350
C10	H27	1.091478
C11	H29	1.087232
C11	H31	1.092320
C11	H30	1.089154
C12	H34	1.091761
C12	H33	1.090738
C12	H32	1.091507
C13	C14	1.503860
C13	H35	1.091793
C13	H36	1.090472
C14	C16	1.394148
C14	C17	1.390751
C15	H38	1.078355
C16	C19	1.385210
C16	H39	1.083776
C17	C20	1.388825
C17	H40	1.083157
C18	H41	1.078473
C19	C21	1.386789
C19	H42	1.081447
C20	C21	1.384367
C20	H43	1.081557

Solvation input


CPCM Dielectric	-0.02983872Eh
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	-1322.72950206	Eh
Nuclear Repulsion	1836.27419321	Eh
Electronic Energy	-3159.00369528	Eh
One Electron Energy	-5454.08786076	Eh
Two Electron Energy	2295.08416548	Eh
Potential Energy	-2640.93080964	Eh
Kinetic Energy	1318.20130757	Eh
Virial Ratio	2.00343513
Dispersion correction	-0.023356020	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-42.98732	40.97371	-2.01361
y	1.64705	-1.49014	0.15691
z	1.13925	-2.28608	-1.14683
μ [Debye]			5.90358

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1322.72950206	Eh
Final Single Point Energy	-1322.75285808
CPCM Dielectric	-0.02983872	Eh
Nuclear Repulsion	1836.27419321	Eh
Dispersion correction	-0.023356020	Eh

Report data

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