tebuconazole_CONF135_octanol

Title:	tebuconazole_CONF135_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/206509
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_CONF135_octanol
Cl	5.100627	3.268944	-0.719453
O	-2.165320	-1.176102	1.460223
N	-1.542387	-2.892769	-0.646740
N	-0.337623	-3.038167	-1.206293
N	-0.775869	-4.762257	0.150572
C	-2.104646	-0.607894	0.169218
C	-3.261377	0.441381	0.104871
C	-0.716010	0.023797	-0.118654
C	-2.363810	-1.724229	-0.874737
C	-2.925507	1.669911	0.955563
C	-3.500655	0.902401	-1.336947
C	-4.574537	-0.143587	0.642369
C	0.134629	0.388256	1.104371
C	1.384275	1.106695	0.677658
C	-1.788640	-3.928031	0.161025
C	2.426997	0.416237	0.062525
C	1.520082	2.480440	0.850600
C	0.083258	-4.169343	-0.699750
C	3.569593	1.070052	-0.370318
C	2.657330	3.154034	0.426831
C	3.674287	2.440063	-0.183813
H	-0.848284	0.913958	-0.736320
H	-0.123028	-0.655702	-0.735251
H	-3.400821	-2.054872	-0.845016
H	-2.157992	-1.377252	-1.885449
H	-3.775416	2.355687	0.960882
H	-2.074104	2.230614	0.566428
H	-2.717601	1.408536	1.993644
H	-2.596557	1.278798	-1.819189
H	-4.226551	1.717648	-1.347737
H	-3.909350	0.112433	-1.969420
H	-4.903366	-1.033987	0.103307
H	-4.514685	-0.398731	1.699834
H	-5.370758	0.595909	0.534119
H	0.423613	-0.514580	1.649781
H	-0.421414	1.009483	1.806224
H	-1.353321	-1.655493	1.650987
H	-2.707871	-4.036836	0.715017
H	2.354139	-0.655539	-0.082761
H	0.728856	3.044254	1.330182
H	1.044136	-4.585796	-0.959966
H	4.368096	0.515066	-0.844114
H	2.743693	4.222092	0.575220

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	1.734474
O2	C6	1.411820
O2	H37	0.962055
N3	C9	1.446445
N3	N4	1.336300
N3	C15	1.335999
N4	C18	1.308925
N5	C18	1.346363
N5	C15	1.312154
C6	C7	1.563056
C6	C8	1.552486
C6	C9	1.550230
C7	C12	1.534758
C7	C11	1.532525
C7	C10	1.531591
C8	C13	1.533691
C8	H23	1.092492
C8	H22	1.091510
C9	H24	1.088853
C9	H25	1.088252
C10	H26	1.092091
C10	H27	1.091192
C10	H28	1.090483
C11	H30	1.091636
C11	H29	1.091616
C11	H31	1.091377
C12	H34	1.092035
C12	H32	1.091572
C12	H33	1.089455
C13	C14	1.503281
C13	H35	1.093662
C13	H36	1.089819
C14	C16	1.393697
C14	C17	1.391232
C15	H38	1.078764
C16	C19	1.385768
C16	H39	1.084030
C17	C20	1.388035
C17	H40	1.083478
C18	H41	1.079089
C19	C21	1.386606
C19	H42	1.081711
C20	C21	1.384501
C20	H43	1.081770

Solvation input


CPCM Dielectric	-0.02478219Eh
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	-1322.73645227	Eh
Nuclear Repulsion	1821.26058062	Eh
Electronic Energy	-3143.99703289	Eh
One Electron Energy	-5423.80752389	Eh
Two Electron Energy	2279.81049101	Eh
Potential Energy	-2640.90865396	Eh
Kinetic Energy	1318.17220169	Eh
Virial Ratio	2.00346256
Dispersion correction	-0.023350365	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-38.62837	36.96815	-1.66022
y	-1.67857	2.28232	0.60375
z	3.49028	-3.54488	-0.05460
μ [Debye]			4.49247

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1322.73645227	Eh
Final Single Point Energy	-1322.75980263
CPCM Dielectric	-0.02478219	Eh
Nuclear Repulsion	1821.26058062	Eh
Dispersion correction	-0.023350365	Eh

Report data

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