tebuconazole_CONF59_octanol

Title:	tebuconazole_CONF59_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/206451
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_CONF59_octanol
Cl	5.255630	2.707536	0.211125
O	-2.573762	-0.805237	1.783675
N	-1.236711	-2.593094	-0.170830
N	-0.942624	-2.977840	1.074241
N	0.441939	-3.954707	-0.377985
C	-2.322009	-0.429701	0.441293
C	-3.513681	0.511769	0.055353
C	-0.931303	0.250611	0.402332
C	-2.344976	-1.696233	-0.440615
C	-3.677175	1.617553	1.106177
C	-3.319850	1.190024	-1.302950
C	-4.832059	-0.274723	0.005294
C	-0.197424	0.422390	-0.935079
C	1.174078	0.990138	-0.693577
C	-0.405787	-3.188717	-1.026177
C	1.388275	2.365528	-0.696672
C	2.252593	0.158015	-0.404134
C	0.072261	-3.788694	0.903445
C	2.636845	2.902937	-0.420883
C	3.508862	0.674928	-0.126162
C	3.689734	2.048875	-0.135441
H	-0.271602	-0.330571	1.054033
H	-1.005987	1.227296	0.886233
H	-3.266410	-2.251912	-0.268850
H	-2.303141	-1.455795	-1.501797
H	-3.954280	1.227954	2.084646
H	-4.471704	2.298419	0.793279
H	-2.777340	2.222825	1.227683
H	-3.077416	0.491943	-2.106407
H	-2.547555	1.958974	-1.277571
H	-4.246026	1.690434	-1.593386
H	-4.997048	-0.866487	0.906096
H	-5.668982	0.420981	-0.083511
H	-4.895413	-0.942192	-0.856236
H	-0.741786	1.078565	-1.611304
H	-0.096566	-0.532197	-1.453360
H	-1.976831	-1.534251	2.011175
H	-0.454271	-3.041297	-2.093936
H	0.568533	3.038054	-0.920398
H	2.120071	-0.917943	-0.396893
H	0.559631	-4.274520	1.734151
H	2.783045	3.974722	-0.430876
H	4.334502	0.011408	0.093444

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	1.733774
O2	C6	1.416473
O2	H37	0.969301
N3	C9	1.450998
N3	N4	1.335934
N3	C15	1.332974
N4	C18	1.310209
N5	C18	1.343981
N5	C15	1.313595
C6	C7	1.566971
C6	C8	1.548679
C6	C9	1.543500
C7	C12	1.535967
C7	C10	1.534184
C7	C11	1.530551
C8	C13	1.535172
C8	H22	1.094391
C8	H23	1.092544
C9	H24	1.089644
C9	H25	1.088884
C10	H27	1.092136
C10	H28	1.091247
C10	H26	1.089025
C11	H31	1.092046
C11	H29	1.091620
C11	H30	1.090123
C12	H33	1.091939
C12	H34	1.091679
C12	H32	1.090344
C13	C14	1.503888
C13	H36	1.090882
C13	H35	1.088198
C14	C17	1.392624
C14	C16	1.391973
C15	H38	1.078978
C16	C19	1.387009
C16	H39	1.083661
C17	C20	1.386607
C17	H40	1.084113
C18	H41	1.078716
C19	C21	1.385451
C19	H42	1.081757
C20	C21	1.385832
C20	H43	1.081743

Solvation input


CPCM Dielectric	-0.02540673Eh
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	-1322.73854888	Eh
Nuclear Repulsion	1842.19758642	Eh
Electronic Energy	-3164.93613531	Eh
One Electron Energy	-5465.71955771	Eh
Two Electron Energy	2300.78342240	Eh
Potential Energy	-2640.90950691	Eh
Kinetic Energy	1318.17095803	Eh
Virial Ratio	2.00346510
Dispersion correction	-0.024076885	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-41.37710	39.87012	-1.50699
y	-0.31342	0.47875	0.16533
z	-3.84143	2.33615	-1.50528
μ [Debye]			5.43031

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1322.73854888	Eh
Final Single Point Energy	-1322.76262577
CPCM Dielectric	-0.02540673	Eh
Nuclear Repulsion	1842.19758642	Eh
Dispersion correction	-0.024076885	Eh

Report data

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