tebuconazole_CONF281_octanol

Title:	tebuconazole_CONF281_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/433635
Program:	Orca 4.2.1 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C16H22ClN3O
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

43
tebuconazole_CONF281_octanol
Cl	5.405710	2.170261	-0.475111
O	-2.294732	-0.929971	1.678381
N	-1.341391	-2.689438	-0.420667
N	-0.465082	-2.774566	-1.424740
N	0.148432	-4.114303	0.258841
C	-2.290735	-0.495076	0.330989
C	-3.512119	0.454821	0.053984
C	-0.915031	0.100008	-0.030233
C	-2.474670	-1.793716	-0.480431
C	-3.675862	1.497147	1.169230
C	-3.351711	1.182343	-1.283278
C	-4.829546	-0.333849	0.015128
C	-0.448752	1.372656	0.687008
C	1.012680	1.606835	0.421670
C	-0.961148	-3.489411	0.577801
C	1.984752	0.916638	1.142362
C	1.430752	2.476365	-0.580309
C	0.408486	-3.638612	-0.973814
C	3.334460	1.083413	0.876198
C	2.777358	2.657530	-0.862943
C	3.719749	1.955385	-0.130420
H	-0.856525	0.266433	-1.108442
H	-0.169502	-0.667807	0.188280
H	-3.339867	-2.340683	-0.109530
H	-2.646225	-1.577836	-1.533023
H	-3.935003	1.039833	2.125604
H	-4.497042	2.169904	0.914086
H	-2.799946	2.124647	1.322516
H	-4.260402	1.741970	-1.514403
H	-3.182768	0.497116	-2.116713
H	-2.530867	1.901028	-1.275171
H	-4.920556	-0.973253	-0.864319
H	-4.962573	-0.954940	0.903045
H	-5.671085	0.360946	-0.019426
H	-0.601843	1.293469	1.767256
H	-1.014609	2.242317	0.353379
H	-2.039433	-0.201501	2.253252
H	-1.515726	-3.591188	1.496269
H	1.688975	0.234074	1.930696
H	0.697432	3.028295	-1.156282
H	1.261579	-3.943405	-1.560174
H	4.073660	0.539599	1.448819
H	3.082077	3.339213	-1.645644

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	1.734200
O2	H37	0.962457
O2	C6	1.415844
N3	C9	1.445756
N3	N4	1.335413
N3	C15	1.334721
N4	C18	1.308828
N5	C15	1.312781
N5	C18	1.346606
C6	C9	1.542304
C6	C7	1.571883
C6	C8	1.541807
C7	C10	1.535262
C7	C11	1.530780
C7	C12	1.535944
C8	H23	1.092292
C8	H22	1.092545
C8	C13	1.533455
C9	H25	1.088111
C9	H24	1.088718
C10	H28	1.088339
C10	H27	1.091804
C10	H26	1.091303
C11	H31	1.091036
C11	H30	1.092104
C11	H29	1.091934
C12	H33	1.091717
C12	H32	1.091122
C12	H34	1.091843
C13	H36	1.089868
C13	C14	1.503671
C13	H35	1.093912
C14	C16	1.393088
C14	C17	1.390981
C15	H38	1.077729
C16	C19	1.385774
C16	H39	1.083904
C17	C20	1.387822
C17	H40	1.083573
C18	H41	1.079113
C19	C21	1.386385
C19	H42	1.081686
C20	C21	1.384810
C20	H43	1.081742

Solvation input


CPCM Dielectric	-0.02744970Eh
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	-1322.73755629	Eh
Nuclear Repulsion	1830.33569733	Eh
Electronic Energy	-3153.07325362	Eh
One Electron Energy	-5442.16950651	Eh
Two Electron Energy	2289.09625289	Eh
Potential Energy	-2640.91284408	Eh
Kinetic Energy	1318.17528779	Eh
Virial Ratio	2.00346105
Dispersion correction	-0.023311096	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-43.06109	40.70201	-2.35908
y	3.07163	-1.53260	1.53903
z	2.29200	-1.86802	0.42398
μ [Debye]			7.24017

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1322.73755629	Eh
Final Single Point Energy	-1322.76086739
CPCM Dielectric	-0.0274497	Eh
Nuclear Repulsion	1830.33569733	Eh
Dispersion correction	-0.023311096	Eh

Report data

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