tebuconazole_CONF119_octanol

Title:	tebuconazole_CONF119_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/206513
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_CONF119_octanol
Cl	4.962216	3.665183	-0.068176
O	-2.066573	-0.977705	1.518871
N	-1.441159	-2.769762	-0.434131
N	-0.457058	-3.142194	-1.257578
N	-0.601427	-4.559275	0.465472
C	-2.163070	-0.431428	0.220114
C	-3.469782	0.445006	0.104235
C	-0.907745	0.408040	-0.083272
C	-2.293922	-1.639263	-0.735417
C	-3.378298	1.674553	1.018623
C	-3.700844	0.934303	-1.328962
C	-4.705325	-0.352956	0.546594
C	0.440003	-0.314513	0.024824
C	1.576918	0.668406	0.000721
C	-1.521504	-3.631423	0.583023
C	2.173850	1.046778	-1.198763
C	2.044425	1.249410	1.177016
C	0.022751	-4.211641	-0.676007
C	3.210339	1.968473	-1.231476
C	3.080018	2.171403	1.166974
C	3.657352	2.522789	-0.043010
H	-0.884438	1.251482	0.612132
H	-0.988714	0.848742	-1.079283
H	-3.317317	-2.008953	-0.738441
H	-2.061574	-1.341478	-1.754765
H	-2.603545	2.378441	0.715198
H	-3.204667	1.412006	2.065103
H	-4.323045	2.220343	0.992164
H	-3.817482	0.115994	-2.041742
H	-2.896999	1.577678	-1.689123
H	-4.620188	1.522102	-1.375826
H	-4.572009	-0.815174	1.524796
H	-5.566211	0.313912	0.617315
H	-4.986485	-1.137814	-0.157324
H	0.564336	-1.019170	-0.796347
H	0.482921	-0.892884	0.949902
H	-1.868605	-0.272144	2.143560
H	-2.254859	-3.556102	1.368753
H	1.833238	0.611767	-2.131019
H	1.601281	0.973838	2.126896
H	0.849857	-4.764423	-1.093734
H	3.665138	2.243936	-2.173652
H	3.433893	2.603910	2.093305

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	1.734465
O2	C6	1.412268
O2	H37	0.962935
N3	C9	1.447759
N3	N4	1.336123
N3	C15	1.335484
N4	C18	1.308495
N5	C18	1.346634
N5	C15	1.311972
C6	C7	1.577676
C6	C9	1.545648
C6	C8	1.540322
C7	C12	1.535901
C7	C10	1.535012
C7	C11	1.531945
C8	C13	1.533034
C8	H22	1.093400
C8	H23	1.092159
C9	H24	1.088126
C9	H25	1.087075
C10	H27	1.092794
C10	H28	1.091391
C10	H26	1.089847
C11	H31	1.092198
C11	H29	1.091462
C11	H30	1.090786
C12	H33	1.091256
C12	H34	1.091125
C12	H32	1.090091
C13	C14	1.503092
C13	H36	1.091844
C13	H35	1.089184
C14	C17	1.392766
C14	C16	1.392212
C15	H38	1.077430
C16	C19	1.387408
C16	H39	1.083675
C17	C20	1.386587
C17	H40	1.083784
C18	H41	1.078966
C19	C21	1.385474
C19	H42	1.081858
C20	C21	1.385947
C20	H43	1.081841

Solvation input


CPCM Dielectric	-0.02651430Eh
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	-1322.73665927	Eh
Nuclear Repulsion	1818.87237703	Eh
Electronic Energy	-3141.60903630	Eh
One Electron Energy	-5419.23579104	Eh
Two Electron Energy	2277.62675474	Eh
Potential Energy	-2640.90735819	Eh
Kinetic Energy	1318.17069892	Eh
Virial Ratio	2.00346386
Dispersion correction	-0.023177353	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-40.09008	37.98089	-2.10920
y	-2.86789	4.22640	1.35850
z	0.31023	-0.23923	0.07101
μ [Debye]			6.37950

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1322.73665927	Eh
Final Single Point Energy	-1322.75983662
CPCM Dielectric	-0.0265143	Eh
Nuclear Repulsion	1818.87237703	Eh
Dispersion correction	-0.023177353	Eh

Report data

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