tebuconazole_CONF85_water

Title:	tebuconazole_CONF85_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/206357
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_CONF85_water
Cl	4.849694	4.550647	-0.617649
O	-1.217637	-1.086313	1.676598
N	-1.860087	-3.145603	-0.341514
N	-1.966537	-3.679654	0.878947
N	-3.223296	-4.823245	-0.577343
C	-1.372890	-0.747167	0.311734
C	-2.807439	-0.143705	0.069143
C	-0.280235	0.295334	-0.004321
C	-1.051056	-1.969184	-0.576964
C	-2.979317	1.150151	0.878504
C	-3.045817	0.180361	-1.407716
C	-3.927418	-1.087146	0.534753
C	1.151769	-0.098786	0.377777
C	2.094753	1.046415	0.136263
C	-2.614189	-3.834105	-1.193515
C	2.179234	2.100474	1.043867
C	2.880205	1.104842	-1.010907
C	-2.797279	-4.674974	0.687266
C	3.019839	3.179965	0.821729
C	3.730123	2.175387	-1.251880
C	3.790856	3.206889	-0.330062
H	-0.512007	1.220431	0.523972
H	-0.306775	0.540082	-1.068585
H	-1.147412	-1.717056	-1.630284
H	-0.014766	-2.263037	-0.418318
H	-2.765382	1.000221	1.937705
H	-4.014175	1.490950	0.801636
H	-2.356040	1.970002	0.520004
H	-2.304767	0.871278	-1.811229
H	-4.021523	0.655115	-1.526751
H	-3.053546	-0.709076	-2.040645
H	-4.881243	-0.559362	0.472654
H	-4.037448	-1.976603	-0.083275
H	-3.811229	-1.398146	1.573291
H	1.496131	-0.960135	-0.196771
H	1.188240	-0.384117	1.429646
H	-1.582956	-1.971353	1.825861
H	-2.685315	-3.593573	-2.242587
H	1.582193	2.082017	1.947809
H	2.837327	0.299201	-1.733711
H	-3.097431	-5.321824	1.496112
H	3.073020	3.985795	1.540917
H	4.336297	2.198316	-2.147150

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	1.734800
O2	C6	1.414912
O2	H37	0.969037
N3	C9	1.447042
N3	N4	1.336438
N3	C15	1.329891
N4	C18	1.310548
N5	C18	1.342651
N5	C15	1.314944
C6	C7	1.575102
C6	C9	1.544891
C6	C8	1.542917
C7	C12	1.536628
C7	C10	1.535796
C7	C11	1.530672
C8	C13	1.533612
C8	H23	1.092366
C8	H22	1.090237
C9	H25	1.088768
C9	H24	1.087353
C10	H27	1.092238
C10	H26	1.090942
C10	H28	1.090483
C11	H31	1.091676
C11	H30	1.091587
C11	H29	1.090571
C12	H32	1.091877
C12	H34	1.090313
C12	H33	1.088668
C13	C14	1.503008
C13	H35	1.091152
C13	H36	1.090492
C14	C16	1.393529
C14	C17	1.391527
C15	H38	1.078641
C16	C19	1.386096
C16	H39	1.083471
C17	C20	1.387982
C17	H40	1.083209
C18	H41	1.078303
C19	C21	1.386295
C19	H42	1.081398
C20	C21	1.384714
C20	H43	1.081425

Solvation input


CPCM Dielectric	-0.02993217Eh
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	-1322.72956112	Eh
Nuclear Repulsion	1800.96924405	Eh
Electronic Energy	-3123.69880517	Eh
One Electron Energy	-5383.32687921	Eh
Two Electron Energy	2259.62807404	Eh
Potential Energy	-2640.92157155	Eh
Kinetic Energy	1318.19201043	Eh
Virial Ratio	2.00344225
Dispersion correction	-0.023214756	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-31.22422	30.80477	-0.41945
y	-10.37631	10.25810	-0.11821
z	0.54305	-1.83371	-1.29066
μ [Debye]			3.46255

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1322.72956112	Eh
Final Single Point Energy	-1322.75277588
CPCM Dielectric	-0.02993217	Eh
Nuclear Repulsion	1800.96924405	Eh
Dispersion correction	-0.023214756	Eh

Report data

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