tebuconazole_CONF64_octanol

Title:	tebuconazole_CONF64_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/206447
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_CONF64_octanol
Cl	5.438037	1.747098	-0.354523
O	-2.153410	-0.565291	1.595460
N	-1.187107	-2.448310	-0.431438
N	-0.608401	-2.703780	0.746305
N	0.596764	-3.590110	-0.910026
C	-2.346884	-0.326386	0.219166
C	-3.731572	0.392413	0.088663
C	-1.164533	0.484883	-0.376153
C	-2.413925	-1.680572	-0.529682
C	-3.648860	1.830134	0.609668
C	-4.205345	0.447383	-1.367672
C	-4.805674	-0.331558	0.911835
C	-0.520091	1.554586	0.525077
C	0.966574	1.630323	0.314368
C	-0.455368	-2.981405	-1.408893
C	1.803919	0.667795	0.877350
C	1.547260	2.627187	-0.462222
C	0.459327	-3.386871	0.410295
C	3.174474	0.694136	0.679341
C	2.919143	2.671819	-0.674785
C	3.722418	1.701994	-0.100075
H	-1.462952	0.934868	-1.325594
H	-0.375322	-0.220382	-0.646057
H	-3.228386	-2.295202	-0.145446
H	-2.584556	-1.529412	-1.593463
H	-3.060027	2.475184	-0.042847
H	-3.231551	1.887408	1.615143
H	-4.651477	2.261204	0.652396
H	-3.453748	0.860683	-2.042513
H	-5.084731	1.089720	-1.443630
H	-4.501025	-0.529366	-1.753682
H	-4.907738	-1.387628	0.656626
H	-4.620232	-0.266581	1.983116
H	-5.777630	0.128998	0.722982
H	-0.714097	1.324768	1.573329
H	-0.958040	2.534334	0.338045
H	-1.450275	-1.225094	1.702549
H	-0.723175	-2.902335	-2.450913
H	1.380424	-0.121500	1.488038
H	0.924871	3.391064	-0.912912
H	1.158083	-3.749403	1.148042
H	3.804672	-0.060901	1.130166
H	3.350137	3.457059	-1.281326

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	1.734972
O2	C6	1.410210
O2	H37	0.970158
N3	C9	1.450571
N3	N4	1.336879
N3	C15	1.332310
N4	C18	1.311320
N5	C18	1.342923
N5	C15	1.313915
C6	C7	1.565587
C6	C8	1.552584
C6	C9	1.548899
C7	C12	1.534745
C7	C11	1.532447
C7	C10	1.531447
C8	C13	1.540060
C8	H23	1.092292
C8	H22	1.092236
C9	H24	1.090300
C9	H25	1.087931
C10	H28	1.092194
C10	H26	1.090225
C10	H27	1.090141
C11	H30	1.091644
C11	H29	1.091387
C11	H31	1.091086
C12	H34	1.092005
C12	H32	1.091253
C12	H33	1.089153
C13	C14	1.503432
C13	H35	1.090544
C13	H36	1.089351
C14	C16	1.394473
C14	C17	1.390693
C15	H38	1.078786
C16	C19	1.385035
C16	H39	1.084101
C17	C20	1.388970
C17	H40	1.083512
C18	H41	1.078870
C19	C21	1.386907
C19	H42	1.081884
C20	C21	1.384234
C20	H43	1.081781

Solvation input


CPCM Dielectric	-0.02506976Eh
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	-1322.73721212	Eh
Nuclear Repulsion	1845.57469373	Eh
Electronic Energy	-3168.31190585	Eh
One Electron Energy	-5472.82422034	Eh
Two Electron Energy	2304.51231449	Eh
Potential Energy	-2640.91005584	Eh
Kinetic Energy	1318.17284372	Eh
Virial Ratio	2.00346265
Dispersion correction	-0.023757201	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-44.80607	42.76577	-2.04030
y	2.74364	-2.45878	0.28486
z	-0.12938	-1.00838	-1.13776
μ [Debye]			5.98186

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1322.73721212	Eh
Final Single Point Energy	-1322.76096932
CPCM Dielectric	-0.02506976	Eh
Nuclear Repulsion	1845.57469373	Eh
Dispersion correction	-0.023757201	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License