tebuconazole_CONF23_octanol

Title:	tebuconazole_CONF23_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/206477
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_CONF23_octanol
Cl	3.910621	3.736853	1.218098
O	-0.659873	-0.510032	1.077546
N	-1.392685	-2.937850	-0.421348
N	-0.306402	-3.245792	0.293998
N	-0.413381	-4.523060	-1.534691
C	-1.654182	-0.511577	0.078972
C	-2.715731	0.547046	0.526626
C	-1.073689	-0.165811	-1.321393
C	-2.308827	-1.909361	0.023545
C	-3.360680	0.157572	1.863148
C	-2.038613	1.908834	0.725929
C	-3.827825	0.701730	-0.515258
C	0.433782	-0.363347	-1.515378
C	1.299306	0.654722	-0.821361
C	-1.442204	-3.706303	-1.508894
C	2.231711	0.281901	0.141027
C	1.206685	2.005134	-1.148843
C	0.252242	-4.198961	-0.412946
C	3.039791	1.216956	0.770370
C	2.000676	2.958421	-0.529798
C	2.911999	2.554081	0.432303
H	-1.300826	0.869020	-1.579316
H	-1.591024	-0.753982	-2.084574
H	-2.677593	-2.205171	1.005117
H	-3.149747	-1.923358	-0.666399
H	-4.014799	0.962694	2.203497
H	-2.618172	-0.009104	2.643699
H	-3.984021	-0.735451	1.793616
H	-2.781513	2.642347	1.046472
H	-1.584190	2.298119	-0.185874
H	-1.262238	1.873125	1.488886
H	-4.415777	-0.208757	-0.646732
H	-4.526196	1.478149	-0.195963
H	-3.453806	0.997806	-1.496379
H	0.622783	-0.295382	-2.590626
H	0.752141	-1.367530	-1.230980
H	-0.167830	-1.342340	1.043797
H	-2.235648	-3.643858	-2.237203
H	2.338041	-0.761852	0.411964
H	0.504652	2.331898	-1.907400
H	1.168070	-4.677420	-0.102968
H	3.755510	0.902992	1.518448
H	1.909809	4.002179	-0.799807

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	1.735992
O2	C6	1.409185
O2	H37	0.967462
N3	C9	1.447424
N3	N4	1.336622
N3	C15	1.332565
N4	C18	1.311634
N5	C18	1.344026
N5	C15	1.313862
C6	C7	1.564597
C6	C8	1.554847
C6	C9	1.544484
C7	C10	1.534256
C7	C11	1.533844
C7	C12	1.531732
C8	C13	1.532684
C8	H23	1.093630
C8	H22	1.090408
C9	H24	1.089484
C9	H25	1.087826
C10	H26	1.091756
C10	H28	1.091274
C10	H27	1.090119
C11	H29	1.092103
C11	H30	1.090609
C11	H31	1.089099
C12	H33	1.092015
C12	H32	1.091769
C12	H34	1.090940
C13	C14	1.505741
C13	H35	1.093846
C13	H36	1.091155
C14	C17	1.392636
C14	C16	1.390886
C15	H38	1.078836
C16	C19	1.386865
C16	H39	1.083574
C17	C20	1.386504
C17	H40	1.083990
C18	H41	1.078773
C19	C21	1.385108
C19	H42	1.081872
C20	C21	1.385510
C20	H43	1.081939

Solvation input


CPCM Dielectric	-0.02544944Eh
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	-1322.73628156	Eh
Nuclear Repulsion	1883.86221217	Eh
Electronic Energy	-3206.59849372	Eh
One Electron Energy	-5549.58679146	Eh
Two Electron Energy	2342.98829774	Eh
Potential Energy	-2640.91234158	Eh
Kinetic Energy	1318.17606003	Eh
Virial Ratio	2.00345949
Dispersion correction	-0.025492653	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-32.76966	30.57906	-2.19061
y	-4.69917	4.29521	-0.40395
z	-3.78544	2.74721	-1.03823
μ [Debye]			6.24675

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1322.73628156	Eh
Final Single Point Energy	-1322.76177421
CPCM Dielectric	-0.02544944	Eh
Nuclear Repulsion	1883.86221217	Eh
Dispersion correction	-0.025492653	Eh

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