tebuconazole_CONF69_octanol

Title:	tebuconazole_CONF69_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/206443
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_CONF69_octanol
Cl	4.857316	4.584160	0.002699
O	-1.010680	-1.178018	1.544230
N	-1.967560	-3.092404	-0.509157
N	-1.928649	-3.719540	0.669062
N	-3.368105	-4.739082	-0.699591
C	-1.342714	-0.762065	0.235575
C	-2.795914	-0.150568	0.209027
C	-0.298205	0.312266	-0.128146
C	-1.143971	-1.928461	-0.755736
C	-2.813091	1.192174	0.953682
C	-3.282512	0.095074	-1.221901
C	-3.822543	-1.048870	0.913537
C	1.158232	-0.168048	-0.191239
C	2.106086	0.998418	-0.150445
C	-2.827566	-3.711929	-1.316538
C	2.415427	1.614811	1.060544
C	2.667228	1.519145	-1.311925
C	-2.788803	-4.697175	0.511945
C	3.257426	2.713781	1.118341
C	3.513075	2.619471	-1.276305
C	3.800472	3.209256	-0.057131
H	-0.355215	1.093522	0.630472
H	-0.556788	0.786779	-1.077707
H	-1.332724	-1.606546	-1.778031
H	-0.108187	-2.264577	-0.711426
H	-2.379621	1.114588	1.951973
H	-3.843606	1.531250	1.074573
H	-2.286896	1.980882	0.415350
H	-3.474171	-0.829570	-1.768689
H	-2.582079	0.690359	-1.810021
H	-4.226201	0.644049	-1.202479
H	-4.784325	-0.532756	0.943206
H	-4.006401	-1.993825	0.405306
H	-3.550396	-1.262600	1.947103
H	1.342075	-0.739953	-1.102755
H	1.364685	-0.831864	0.650820
H	-1.349522	-2.072882	1.693495
H	-3.022042	-3.387246	-2.326386
H	1.996104	1.230738	1.983048
H	2.448433	1.061401	-2.269241
H	-2.997351	-5.403653	1.299881
H	3.487145	3.173245	2.070199
H	3.940815	3.005987	-2.191515

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	1.735183
O2	C6	1.412743
O2	H37	0.968440
N3	C9	1.447019
N3	N4	1.335295
N3	C15	1.332398
N4	C18	1.311610
N5	C18	1.343565
N5	C15	1.314477
C6	C7	1.576840
C6	C9	1.543592
C6	C8	1.541908
C7	C10	1.535501
C7	C12	1.535333
C7	C11	1.531232
C8	C13	1.534891
C8	H23	1.092563
C8	H22	1.090464
C9	H25	1.089856
C9	H24	1.088276
C10	H27	1.091581
C10	H26	1.091101
C10	H28	1.090295
C11	H31	1.091925
C11	H30	1.091263
C11	H29	1.091181
C12	H32	1.091915
C12	H34	1.089956
C12	H33	1.088597
C13	C14	1.503574
C13	H36	1.091942
C13	H35	1.091666
C14	C16	1.393602
C14	C17	1.391069
C15	H38	1.078440
C16	C19	1.385654
C16	H39	1.083678
C17	C20	1.388324
C17	H40	1.083446
C18	H41	1.078632
C19	C21	1.386409
C19	H42	1.081625
C20	C21	1.384496
C20	H43	1.081649

Solvation input


CPCM Dielectric	-0.02535102Eh
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	-1322.74014158	Eh
Nuclear Repulsion	1802.27081788	Eh
Electronic Energy	-3125.01095946	Eh
One Electron Energy	-5385.93900362	Eh
Two Electron Energy	2260.92804417	Eh
Potential Energy	-2640.90953056	Eh
Kinetic Energy	1318.16938898	Eh
Virial Ratio	2.00346750
Dispersion correction	-0.023253034	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-31.31455	30.77110	-0.54345
y	-10.49471	10.44017	-0.05455
z	-1.03159	-0.32154	-1.35313
μ [Debye]			3.70900

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1322.74014158	Eh
Final Single Point Energy	-1322.76339461
CPCM Dielectric	-0.02535102	Eh
Nuclear Repulsion	1802.27081788	Eh
Dispersion correction	-0.023253034	Eh

Report data

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