tebuconazole_CONF24_water

Title:	tebuconazole_CONF24_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/206394
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_CONF24_water
Cl	3.845100	3.950012	0.486335
O	-0.733869	-0.259942	1.163746
N	-1.425069	-2.967563	0.240226
N	-0.405356	-3.130627	1.091671
N	-0.319269	-4.676094	-0.526666
C	-1.661101	-0.496424	0.125564
C	-2.719220	0.650059	0.221061
C	-0.978945	-0.517230	-1.271288
C	-2.345370	-1.859294	0.372896
C	-3.748672	0.551838	-0.908599
C	-3.470646	0.606473	1.557636
C	-2.023419	2.013466	0.129322
C	0.534026	-0.762389	-1.300446
C	1.362371	0.408118	-0.841666
C	-1.352567	-3.887529	-0.718580
C	1.300016	1.624222	-1.518029
C	2.225445	0.311736	0.244691
C	0.226312	-4.163316	0.588365
C	2.055291	2.716193	-1.119799
C	2.994706	1.389637	0.658950
C	2.896877	2.589230	-0.026287
H	-1.163162	0.420582	-1.795851
H	-1.456649	-1.274619	-1.898386
H	-2.774172	-1.905932	1.372524
H	-3.147707	-2.033076	-0.340786
H	-4.459796	1.376269	-0.830377
H	-4.331888	-0.369512	-0.868548
H	-3.296861	0.615371	-1.899156
H	-4.095923	-0.280865	1.666169
H	-4.138851	1.466641	1.627958
H	-2.793963	0.648695	2.410767
H	-1.503459	2.162570	-0.817192
H	-2.767840	2.807884	0.210858
H	-1.297556	2.160727	0.928003
H	0.795645	-0.978762	-2.339656
H	0.819591	-1.655642	-0.741670
H	-0.236992	-1.070950	1.336914
H	-2.072816	-3.959290	-1.517994
H	0.650606	1.731660	-2.378919
H	2.307074	-0.622646	0.786997
H	1.113435	-4.564014	1.052547
H	1.987577	3.651560	-1.658765
H	3.656701	1.292205	1.508804

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	1.735983
O2	C6	1.411915
O2	H37	0.966751
N3	C9	1.446657
N3	N4	1.338418
N3	C15	1.330753
N4	C18	1.311018
N5	C18	1.343091
N5	C15	1.313914
C6	C7	1.563061
C6	C8	1.554659
C6	C9	1.544931
C7	C11	1.533941
C7	C12	1.533439
C7	C10	1.531519
C8	C13	1.532982
C8	H23	1.093202
C8	H22	1.090226
C9	H24	1.088716
C9	H25	1.087790
C10	H26	1.091560
C10	H27	1.091160
C10	H28	1.090584
C11	H30	1.091482
C11	H29	1.090926
C11	H31	1.089732
C12	H33	1.091747
C12	H32	1.090174
C12	H34	1.089245
C13	C14	1.505563
C13	H35	1.093261
C13	H36	1.091640
C14	C16	1.392934
C14	C17	1.390812
C15	H38	1.078411
C16	C19	1.386156
C16	H39	1.083701
C17	C20	1.387531
C17	H40	1.083434
C18	H41	1.078430
C19	C21	1.385697
C19	H42	1.081657
C20	C21	1.384971
C20	H43	1.081657

Solvation input


CPCM Dielectric	-0.03010259Eh
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	-1322.72694074	Eh
Nuclear Repulsion	1887.47203250	Eh
Electronic Energy	-3210.19897324	Eh
One Electron Energy	-5556.78824287	Eh
Two Electron Energy	2346.58926962	Eh
Potential Energy	-2640.92684779	Eh
Kinetic Energy	1318.19990704	Eh
Virial Ratio	2.00343425
Dispersion correction	-0.025651622	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-32.24487	30.04241	-2.20246
y	-5.64034	5.00073	-0.63961
z	-4.38253	3.23623	-1.14630
μ [Debye]			6.51708

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1322.72694074	Eh
Final Single Point Energy	-1322.75259237
CPCM Dielectric	-0.03010259	Eh
Nuclear Repulsion	1887.4720325	Eh
Dispersion correction	-0.025651622	Eh

Report data

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