tebuconazole_CONF60_water

Title:	tebuconazole_CONF60_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/206369
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_CONF60_water
Cl	5.158274	2.112278	-1.578395
O	-2.424393	-0.316304	1.790220
N	-1.301491	-2.558127	0.264792
N	-0.833680	-2.577587	1.518295
N	0.586375	-3.634559	0.149217
C	-2.404172	-0.333854	0.377031
C	-3.678799	0.444485	-0.082701
C	-1.097376	0.293594	-0.188417
C	-2.483772	-1.801948	-0.101641
C	-3.921301	0.286421	-1.587138
C	-4.929373	-0.053389	0.651719
C	-3.522400	1.937567	0.225490
C	-0.299340	1.174098	0.777505
C	1.065229	1.446278	0.214406
C	-0.438449	-3.179269	-0.535202
C	2.093893	0.528410	0.415424
C	1.330803	2.572389	-0.557286
C	0.295434	-3.231529	1.396083
C	3.353414	0.723157	-0.127775
C	2.584682	2.785466	-1.112861
C	3.587038	1.855914	-0.891697
H	-1.318878	0.867688	-1.089830
H	-0.423762	-0.494983	-0.532564
H	-3.359821	-2.300428	0.312569
H	-2.548488	-1.859150	-1.185906
H	-4.249785	-0.718694	-1.855017
H	-3.041086	0.519345	-2.187789
H	-4.712439	0.967924	-1.903344
H	-4.888303	0.140556	1.722268
H	-5.109122	-1.120345	0.511367
H	-5.807557	0.465887	0.262932
H	-4.456922	2.456957	0.004058
H	-3.292177	2.122585	1.275092
H	-2.748269	2.410412	-0.381060
H	-0.183944	0.674562	1.738696
H	-0.821509	2.110804	0.972980
H	-1.764617	-0.950532	2.111836
H	-0.595786	-3.280098	-1.597278
H	1.911096	-0.359136	1.011240
H	0.550347	3.302786	-0.731734
H	0.928367	-3.428129	2.246807
H	4.139384	0.001342	0.046018
H	2.772652	3.667687	-1.708840

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	1.733799
O2	C6	1.413443
O2	H37	0.970045
N3	C9	1.450472
N3	N4	1.338094
N3	C15	1.330657
N4	C18	1.310524
N5	C18	1.342295
N5	C15	1.313767
C6	C7	1.562639
C6	C8	1.556001
C6	C9	1.546209
C7	C11	1.533358
C7	C12	1.532559
C7	C10	1.532032
C8	C13	1.531390
C8	H23	1.092724
C8	H22	1.091418
C9	H24	1.089731
C9	H25	1.087700
C10	H28	1.091023
C10	H26	1.090833
C10	H27	1.090786
C11	H31	1.091792
C11	H30	1.091056
C11	H29	1.088750
C12	H32	1.091847
C12	H34	1.091221
C12	H33	1.090366
C13	C14	1.501070
C13	H36	1.090087
C13	H35	1.089376
C14	C16	1.393212
C14	C17	1.390742
C15	H38	1.078391
C16	C19	1.385419
C16	H39	1.084504
C17	C20	1.387904
C17	H40	1.083062
C18	H41	1.078419
C19	C21	1.386108
C19	H42	1.081189
C20	C21	1.384810
C20	H43	1.081128

Solvation input


CPCM Dielectric	-0.02918374Eh
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	-1322.72866948	Eh
Nuclear Repulsion	1847.04848701	Eh
Electronic Energy	-3169.77715649	Eh
One Electron Energy	-5475.66732305	Eh
Two Electron Energy	2305.89016656	Eh
Potential Energy	-2640.95058225	Eh
Kinetic Energy	1318.22191278	Eh
Virial Ratio	2.00341881
Dispersion correction	-0.023956415	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-42.40781	40.58058	-1.82724
y	0.87919	-0.96065	-0.08146
z	2.18375	-3.25534	-1.07159
μ [Debye]			5.38821

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1322.72866948	Eh
Final Single Point Energy	-1322.75262589
CPCM Dielectric	-0.02918374	Eh
Nuclear Repulsion	1847.04848701	Eh
Dispersion correction	-0.023956415	Eh

Report data

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