tebuconazole_CONF57_water

Title:	tebuconazole_CONF57_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/206372
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_CONF57_water
Cl	5.344798	1.696836	-1.399495
O	-2.355606	-0.076888	1.761621
N	-1.250672	-2.503188	0.539573
N	-0.780387	-2.375096	1.786100
N	0.658600	-3.547676	0.534960
C	-2.388583	-0.291485	0.365455
C	-3.708850	0.371918	-0.145519
C	-1.114323	0.268644	-0.326836
C	-2.446491	-1.815128	0.095034
C	-4.910596	-0.053617	0.708479
C	-3.602078	1.897772	-0.066633
C	-4.008275	-0.005590	-1.600165
C	-0.412457	1.449794	0.356107
C	1.022365	1.538229	-0.083390
C	-0.376443	-3.191194	-0.191081
C	1.441073	2.445486	-1.050632
C	1.971636	0.672640	0.459546
C	0.360990	-3.016998	1.731644
C	2.766113	2.500749	-1.463967
C	3.298265	0.712128	0.063439
C	3.684714	1.632563	-0.899379
H	-1.339709	0.531274	-1.362456
H	-0.373507	-0.530733	-0.405465
H	-3.307457	-2.263263	0.589836
H	-2.529117	-2.022730	-0.969380
H	-5.050671	-1.135271	0.740831
H	-5.823556	0.366829	0.282179
H	-4.839784	0.304374	1.734414
H	-2.887704	2.301369	-0.785418
H	-3.320069	2.245392	0.927598
H	-4.571025	2.342725	-0.302087
H	-3.166223	0.180873	-2.268551
H	-4.300306	-1.050717	-1.713240
H	-4.843431	0.593570	-1.967334
H	-0.438883	1.326652	1.439069
H	-0.920577	2.389047	0.138771
H	-1.667585	-0.642945	2.144197
H	-0.533980	-3.411347	-1.235012
H	0.726689	3.128495	-1.493854
H	1.673680	-0.047096	1.214306
H	1.000641	-3.104022	2.595554
H	3.072358	3.215383	-2.215781
H	4.019247	0.036897	0.503725

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	1.734971
O2	C6	1.412947
O2	H37	0.969617
N3	C9	1.449491
N3	N4	1.338434
N3	C15	1.330971
N4	C18	1.310628
N5	C18	1.342477
N5	C15	1.313594
C6	C7	1.563427
C6	C8	1.554590
C6	C9	1.548538
C7	C10	1.534466
C7	C12	1.532372
C7	C11	1.531618
C8	C13	1.534321
C8	H23	1.092701
C8	H22	1.091917
C9	H24	1.089457
C9	H25	1.087613
C10	H27	1.091789
C10	H26	1.091166
C10	H28	1.088905
C11	H31	1.091916
C11	H29	1.090813
C11	H30	1.090350
C12	H34	1.091463
C12	H32	1.091128
C12	H33	1.091036
C13	C14	1.503227
C13	H35	1.090261
C13	H36	1.089778
C14	C17	1.394682
C14	C16	1.390679
C15	H38	1.078461
C16	C19	1.389112
C16	H39	1.083186
C17	C20	1.385065
C17	H40	1.084648
C18	H41	1.078456
C19	C21	1.384317
C19	H42	1.081532
C20	C21	1.386925
C20	H43	1.081482

Solvation input


CPCM Dielectric	-0.02942937Eh
Parameters:
Epsilon	78.3550
Refrac	1.0000
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	-1322.72818448	Eh
Nuclear Repulsion	1846.31402557	Eh
Electronic Energy	-3169.04221005	Eh
One Electron Energy	-5474.21207097	Eh
Two Electron Energy	2305.16986092	Eh
Potential Energy	-2640.92662474	Eh
Kinetic Energy	1318.19844025	Eh
Virial Ratio	2.00343631
Dispersion correction	-0.023881776	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-43.67721	41.75397	-1.92323
y	1.68709	-1.83322	-0.14613
z	0.18769	-1.35927	-1.17158
μ [Debye]			5.73612

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1322.72818448	Eh
Final Single Point Energy	-1322.75206626
CPCM Dielectric	-0.02942937	Eh
Nuclear Repulsion	1846.31402557	Eh
Dispersion correction	-0.023881776	Eh

Report data

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