tebuconazole_CONF44_water

Title:	tebuconazole_CONF44_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/466825
Program:	Orca 5.0.2 - RELEASE
Author:	Alcamí, Manuel
Formula:	C16H23ClN3O
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

44
tebuconazole_CONF44_water
Cl	-4.960618	-3.027002	-1.659109
O	2.166404	0.744302	1.739954
N	1.250143	2.862034	0.382961
N	0.041024	3.024224	-0.185203
N	0.131266	4.035487	1.738513
C	2.189786	0.572795	0.335637
C	3.467968	-0.224406	-0.094484
C	0.882578	-0.096549	-0.186062
C	2.272006	2.011553	-0.207327
C	3.351409	-1.682222	0.368026
C	3.645989	-0.207726	-1.615601
C	4.736238	0.360092	0.538484
C	0.008490	-0.762901	0.879732
C	-1.232297	-1.337292	0.258281
C	1.312828	3.464299	1.548072
C	-1.299391	-2.675817	-0.115313
C	-2.339679	-0.528401	0.010699
C	-0.629223	3.743970	0.655570
C	-2.437618	-3.203725	-0.708345
C	-3.486368	-1.035770	-0.580776
C	-3.525612	-2.376109	-0.933049
H	1.124614	-0.838923	-0.947390
H	0.264852	0.638079	-0.705035
H	3.228561	2.476869	0.020552
H	2.128068	2.043254	-1.283529
H	2.502385	-2.201765	-0.078112
H	3.269841	-1.774730	1.453479
H	4.250060	-2.228660	0.076785
H	3.837375	0.794604	-2.002274
H	2.783802	-0.610987	-2.148374
H	4.506178	-0.821519	-1.888244
H	4.947353	1.378388	0.209276
H	4.698549	0.359966	1.627371
H	5.595191	-0.245982	0.245884
H	-0.280799	-0.035091	1.639486
H	0.557791	-1.558864	1.389153
H	2.145424	-0.116641	2.172919
H	2.160925	3.515494	2.210055
H	-0.450952	-3.325502	0.063490
H	-2.311709	0.519035	0.289252
H	-1.644029	4.078786	0.524066
H	-2.472539	-4.248844	-0.984949
H	-4.338358	-0.393310	-0.758287
H	-0.135761	4.597192	2.539043

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	1

Bond distances

Atom1	Atom2	Distance
Cl1	C21	1.734954
O2	C6	1.414944
O2	H37	0.963910
N3	C15	1.313064
N3	C9	1.454635
N3	N4	1.345765
N4	C18	1.293895
N5	H44	1.013738
N5	C18	1.355024
N5	C15	1.326127
C6	C9	1.539998
C6	C7	1.566615
C6	C8	1.558520
C7	C11	1.531590
C7	C10	1.533861
C7	C12	1.533230
C8	H23	1.091145
C8	C13	1.531003
C8	H22	1.090560
C9	H24	1.087863
C9	H25	1.086248
C10	H28	1.091325
C10	H27	1.092437
C10	H26	1.090782
C11	H31	1.091330
C11	H30	1.090795
C11	H29	1.091242
C12	H33	1.089539
C12	H32	1.090814
C12	H34	1.091211
C13	H36	1.093068
C13	C14	1.501892
C13	H35	1.091156
C14	C17	1.393519
C14	C16	1.391303
C15	H38	1.077084
C16	H39	1.083471
C16	C19	1.387780
C17	H40	1.084203
C17	C20	1.386420
C18	H41	1.076674
C19	H42	1.081667
C19	C21	1.385342
C20	C21	1.386414
C20	H43	1.081736

Solvation input


CPCM Dielectric	-0.11928160Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
O	1.5200
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1323.18385289	Eh
Nuclear Repulsion	1850.63664034	Eh
Electronic Energy	-3173.82049323	Eh
One Electron Energy	-5462.68369985	Eh
Two Electron Energy	2288.86320663	Eh
Potential Energy	-2641.67441210	Eh
Kinetic Energy	1318.49055921	Eh
Virial Ratio	2.00355960

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	40.91796	-37.93332	2.98464
y	6.15001	0.13211	6.28213
z	5.59129	-2.39649	3.19481
μ [Debye]			19.45430

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1323.18385289	Eh
Dispersion correction	-0.02404876	Eh
Final Single Point Energy	-1323.20790164	Eh
CPCM Dielectric	-0.1192816	Eh
Nuclear Repulsion	1850.63664034	Eh

Report data

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