tebuconazole_CONF29_octanol

Title:	tebuconazole_CONF29_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/206468
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_CONF29_octanol
Cl	5.100460	2.792241	-1.141210
O	-2.480144	-0.594426	1.761372
N	-1.298800	-2.563434	0.018873
N	-0.268853	-2.675357	-0.823104
N	0.070426	-3.937872	0.993079
C	-2.382038	-0.332383	0.375201
C	-3.617936	0.509770	-0.105662
C	-1.056172	0.387193	0.023671
C	-2.437512	-1.722595	-0.273990
C	-3.466712	0.938858	-1.568577
C	-4.921471	-0.285891	0.033647
C	-3.760463	1.770295	0.756807
C	0.115342	0.161037	0.986697
C	1.362363	0.818982	0.463898
C	-1.083795	-3.320326	1.096414
C	2.173261	0.170450	-0.464843
C	1.726368	2.099373	0.870283
C	0.527545	-3.507921	-0.198450
C	3.320241	0.767318	-0.964159
C	2.868858	2.716558	0.380423
C	3.660321	2.040127	-0.532892
H	-1.218340	1.466461	-0.023592
H	-0.751182	0.100930	-0.985966
H	-3.322063	-2.258034	0.067688
H	-2.498875	-1.643312	-1.356816
H	-3.326469	0.093518	-2.244758
H	-2.634418	1.626438	-1.723051
H	-4.370573	1.456257	-1.896651
H	-5.776101	0.372206	-0.135939
H	-5.036906	-0.714219	1.030565
H	-5.005694	-1.095265	-0.693662
H	-2.859635	2.386687	0.776068
H	-4.559626	2.398719	0.359444
H	-4.034100	1.541971	1.788984
H	0.311204	-0.898430	1.148889
H	-0.119040	0.582688	1.966143
H	-2.379993	0.226527	2.254100
H	-1.784464	-3.396835	1.912427
H	1.907509	-0.822614	-0.806867
H	1.113512	2.630092	1.589461
H	1.469207	-3.820941	-0.622707
H	3.941301	0.241688	-1.677152
H	3.137096	3.709689	0.715064

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	1.734856
O2	C6	1.414129
O2	H37	0.962692
N3	C9	1.445491
N3	N4	1.335007
N3	C15	1.334244
N4	C18	1.310574
N5	C18	1.346684
N5	C15	1.313114
C6	C7	1.570953
C6	C8	1.548962
C6	C9	1.535323
C7	C12	1.533978
C7	C11	1.533521
C7	C10	1.532027
C8	C13	1.533301
C8	H23	1.092855
C8	H22	1.092406
C9	H24	1.088976
C9	H25	1.087457
C10	H28	1.091924
C10	H26	1.091553
C10	H27	1.090569
C11	H29	1.091899
C11	H31	1.091402
C11	H30	1.091163
C12	H34	1.091970
C12	H32	1.091696
C12	H33	1.091547
C13	C14	1.503753
C13	H36	1.091805
C13	H35	1.089559
C14	C16	1.393093
C14	C17	1.391779
C15	H38	1.078271
C16	C19	1.386049
C16	H39	1.083412
C17	C20	1.387863
C17	H40	1.083731
C18	H41	1.079214
C19	C21	1.386250
C19	H42	1.081832
C20	C21	1.384961
C20	H43	1.081779

Solvation input


CPCM Dielectric	-0.02613896Eh
Parameters:
Epsilon	9.8629
Refrac	1.0000
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
O	1.6280
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1322.73953480	Eh
Nuclear Repulsion	1842.53258487	Eh
Electronic Energy	-3165.27211966	Eh
One Electron Energy	-5466.68313238	Eh
Two Electron Energy	2301.41101271	Eh
Potential Energy	-2640.90590007	Eh
Kinetic Energy	1318.16636527	Eh
Virial Ratio	2.00346934
Dispersion correction	-0.024149061	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-42.24723	39.79348	-2.45375
y	-0.11569	1.25818	1.14250
z	2.76252	-2.53268	0.22984
μ [Debye]			6.90463

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1322.7395348	Eh
Final Single Point Energy	-1322.76368386
CPCM Dielectric	-0.02613896	Eh
Nuclear Repulsion	1842.53258487	Eh
Dispersion correction	-0.024149061	Eh

Report data

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