tebuconazole_CONF9_water

Title:	tebuconazole_CONF9_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/466810
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_CONF9_water
Cl	-4.797473	0.258918	-1.478030
O	1.523674	0.242542	-1.207908
N	0.693669	-1.539267	0.715828
N	-0.031215	-1.696717	-0.396422
N	-1.021900	-2.818622	1.184241
C	2.190945	0.398980	0.036526
C	3.726915	0.632211	-0.221790
C	1.594746	1.570651	0.837930
C	2.033115	-0.950440	0.756658
C	4.261840	-0.331996	-1.288209
C	3.971415	2.056122	-0.734719
C	4.545761	0.432132	1.057634
C	0.271970	1.394352	1.584182
C	-0.975681	1.117984	0.787098
C	0.072408	-2.238930	1.652303
C	-1.197933	1.658507	-0.477765
C	-1.984143	0.336947	1.345773
C	-1.070429	-2.444890	-0.085200
C	-2.366778	1.400891	-1.177719
C	-3.161383	0.066822	0.663144
C	-3.339054	0.597725	-0.602843
H	1.516252	2.431048	0.168519
H	2.321005	1.866322	1.596197
H	2.702324	-1.699169	0.335426
H	2.269260	-0.853886	1.814271
H	5.337914	-0.183247	-1.392473
H	3.818984	-0.157033	-2.268097
H	4.115567	-1.383817	-1.037770
H	5.017659	2.158514	-1.027692
H	3.775618	2.816536	0.020922
H	3.370283	2.292726	-1.615627
H	4.546761	-0.604582	1.398270
H	5.586024	0.701482	0.867513
H	4.199007	1.054909	1.883380
H	0.115713	2.328962	2.132052
H	0.374676	0.634930	2.362817
H	1.431655	1.100326	-1.638088
H	0.451609	-2.313157	2.659134
H	-0.458011	2.299090	-0.939798
H	-1.849317	-0.079355	2.337179
H	-1.833824	-2.699357	-0.801914
H	-2.513627	1.825380	-2.161792
H	-3.921906	-0.555476	1.115289
H	0.210490	-1.150637	-1.224509

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	1.734280
O2	H37	0.964010
O2	C6	1.420683
N3	C15	1.323812
N3	N4	1.336917
N3	C9	1.463728
N4	C18	1.317797
N4	H44	1.020957
N5	C15	1.323871
N5	C18	1.324202
C6	C9	1.537672
C6	C7	1.574906
C6	C8	1.539648
C7	C12	1.532144
C7	C11	1.533101
C7	C10	1.533978
C8	H22	1.092957
C8	H23	1.090799
C8	C13	1.528957
C9	H24	1.088978
C9	H25	1.087949
C10	H28	1.091074
C10	H26	1.091299
C10	H27	1.089456
C11	H30	1.089752
C11	H29	1.091304
C11	H31	1.092401
C12	H34	1.090846
C12	H33	1.091257
C12	H32	1.091242
C13	C14	1.506106
C13	H36	1.092494
C13	H35	1.094566
C14	C17	1.392527
C14	C16	1.393355
C15	H38	1.078430
C16	C19	1.386543
C16	H39	1.082269
C17	H40	1.083684
C17	C20	1.387387
C18	H41	1.077592
C19	H42	1.081737
C19	C21	1.385958
C20	H43	1.081705
C20	C21	1.384250

Solvation input


CPCM Dielectric	-0.11387084Eh
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	-1323.17251374	Eh
Nuclear Repulsion	1965.06745324	Eh
Electronic Energy	-3288.23996698	Eh
One Electron Energy	-5688.14039411	Eh
Two Electron Energy	2399.90042713	Eh
Potential Energy	-2641.67800720	Eh
Kinetic Energy	1318.50549346	Eh
Virial Ratio	2.00353963

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	44.98466	-41.79653	3.18813
y	8.41303	-9.37398	-0.96095
z	6.03804	-5.28951	0.74853
μ [Debye]			8.67491

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1323.17251374	Eh
Dispersion correction	-0.02856086	Eh
Final Single Point Energy	-1323.2010746	Eh
CPCM Dielectric	-0.11387084	Eh
Nuclear Repulsion	1965.06745324	Eh

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