tebuconazole_CONF34_water

Title:	tebuconazole_CONF34_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/206382
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_CONF34_water
Cl	5.131523	2.333809	-1.702482
O	-2.537063	-0.100860	1.826798
N	-1.248787	-2.445084	0.638243
N	-0.254701	-2.757052	-0.196762
N	0.256623	-3.386869	1.894618
C	-2.419856	-0.240113	0.422201
C	-3.661444	0.403608	-0.290079
C	-1.098248	0.379457	-0.099854
C	-2.439319	-1.756546	0.189915
C	-4.950395	-0.353408	0.051277
C	-3.841565	1.852837	0.178627
C	-3.491756	0.406789	-1.812500
C	0.033215	0.497081	0.928916
C	1.308266	0.955572	0.278198
C	-0.927117	-2.818733	1.875913
C	1.488870	2.290183	-0.079994
C	2.335137	0.058652	0.000205
C	0.619302	-3.316428	0.601078
C	2.655731	2.722715	-0.691471
C	3.511860	0.470548	-0.608452
C	3.661286	1.804156	-0.949738
H	-1.285376	1.383589	-0.485974
H	-0.747569	-0.195418	-0.959416
H	-3.282965	-2.204125	0.713094
H	-2.551226	-1.987339	-0.866615
H	-5.812552	0.194448	-0.335194
H	-5.090804	-0.461134	1.127969
H	-4.987162	-1.347730	-0.397121
H	-2.959116	2.473550	0.010010
H	-4.105747	1.920906	1.235474
H	-4.660418	2.315253	-0.375258
H	-4.390604	0.813429	-2.279693
H	-2.654967	1.023424	-2.141484
H	-3.347433	-0.593561	-2.223645
H	0.214644	-0.444833	1.445509
H	-0.244967	1.218435	1.700548
H	-2.449497	0.828621	2.062785
H	-1.580358	-2.679891	2.721667
H	0.710671	3.014541	0.129082
H	2.226166	-0.984442	0.269994
H	1.555458	-3.702008	0.228830
H	2.778921	3.764261	-0.955134
H	4.299189	-0.243310	-0.808190

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	1.734576
O2	C6	1.416341
O2	H37	0.962960
N3	C9	1.446530
N3	N4	1.335202
N3	C15	1.332258
N4	C18	1.308943
N5	C18	1.345267
N5	C15	1.313152
C6	C7	1.569478
C6	C8	1.550179
C6	C9	1.534244
C7	C11	1.533751
C7	C10	1.533294
C7	C12	1.531852
C8	C13	1.533757
C8	H22	1.091965
C8	H23	1.091927
C9	H24	1.088936
C9	H25	1.087219
C10	H26	1.092163
C10	H28	1.091370
C10	H27	1.091139
C11	H29	1.091986
C11	H30	1.091490
C11	H31	1.091392
C12	H32	1.091583
C12	H34	1.091132
C12	H33	1.090268
C13	C14	1.503131
C13	H36	1.092315
C13	H35	1.089489
C14	C16	1.393595
C14	C17	1.391478
C15	H38	1.077637
C16	C19	1.386561
C16	H39	1.083513
C17	C20	1.387371
C17	H40	1.082915
C18	H41	1.078716
C19	C21	1.386215
C19	H42	1.081440
C20	C21	1.384671
C20	H43	1.081377

Solvation input


CPCM Dielectric	-0.03046330Eh
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	-1322.73058377	Eh
Nuclear Repulsion	1848.02390027	Eh
Electronic Energy	-3170.75448404	Eh
One Electron Energy	-5477.66908534	Eh
Two Electron Energy	2306.91460130	Eh
Potential Energy	-2640.92790400	Eh
Kinetic Energy	1318.19732023	Eh
Virial Ratio	2.00343899
Dispersion correction	-0.024397096	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-42.83334	40.25947	-2.57387
y	0.34039	0.84696	1.18736
z	2.06954	-2.12965	-0.06012
μ [Debye]			7.20645

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1322.73058377	Eh
Final Single Point Energy	-1322.75498087
CPCM Dielectric	-0.0304633	Eh
Nuclear Repulsion	1848.02390027	Eh
Dispersion correction	-0.024397096	Eh

Report data

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