Tebufenpyrad_CONF120_gas

Title:	Tebufenpyrad_CONF120_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/345530
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C18H24ClN3O
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

47
Tebufenpyrad_CONF120_gas
Cl	-1.453757	-1.757347	-0.279082
O	-1.847058	2.856795	0.254555
N	-0.566345	1.293369	-0.759158
N	-4.049053	1.044274	0.233566
N	-4.837403	-0.009086	0.356636
C	5.428415	-0.906910	0.503793
C	4.187585	-0.118366	0.101503
C	6.446861	-1.004924	-0.631717
C	5.022134	-2.331105	0.904612
C	6.102892	-0.212702	1.694168
C	4.033860	0.468876	-1.147653
C	3.140087	0.041511	1.013339
C	1.857006	1.339474	-0.562052
C	2.887109	1.184693	-1.473880
C	1.999082	0.750139	0.692122
C	0.613928	2.114278	-0.907882
C	-2.761167	0.702553	-0.011626
C	-4.084643	-1.080520	0.200617
C	-1.692455	1.721185	-0.154101
C	-2.764964	-0.681280	-0.038255
C	-4.622569	-2.469659	0.276679
C	-4.637967	2.360125	0.370140
C	-6.119146	-2.531279	0.540516
H	7.313402	-1.579401	-0.301379
H	6.036529	-1.510960	-1.507329
H	6.810153	-0.024304	-0.943773
H	4.333782	-2.341822	1.750112
H	4.535848	-2.849061	0.076869
H	5.900807	-2.911341	1.193201
H	6.411606	0.800675	1.434057
H	5.440879	-0.143726	2.557854
H	6.991499	-0.765195	2.006142
H	4.808276	0.375575	-1.896282
H	3.212589	-0.396444	2.001323
H	2.801623	1.626136	-2.460252
H	1.207136	0.848133	1.425206
H	0.501204	2.980486	-0.255833
H	0.686053	2.499598	-1.929775
H	-0.513166	0.350077	-1.106371
H	-4.387069	-2.990941	-0.655726
H	-4.083649	-3.015124	1.056789
H	-4.391676	2.990355	-0.479768
H	-5.712077	2.210906	0.413998
H	-4.295743	2.852007	1.276461
H	-6.451997	-3.567846	0.577011
H	-6.683572	-2.022693	-0.239589
H	-6.375616	-2.060717	1.488389

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	C20	1.713237
O2	C19	1.216763
N3	H39	1.006571
N3	C16	1.445356
N3	C19	1.348052
N4	C17	1.354822
N4	C22	1.448080
N4	N5	1.321442
N5	C18	1.318696
C6	C9	1.534292
C6	C8	1.528470
C6	C10	1.534222
C6	C7	1.524237
C7	C12	1.397948
C7	C11	1.388840
C8	H25	1.091394
C8	H24	1.090890
C8	H26	1.091318
C9	H29	1.091798
C9	H27	1.090327
C9	H28	1.090830
C10	H31	1.090400
C10	H32	1.091879
C10	H30	1.090823
C11	H33	1.081143
C11	C14	1.390631
C12	C15	1.381024
C12	H34	1.083131
C13	C15	1.393002
C13	C14	1.384377
C13	C16	1.505046
C14	H35	1.084025
C15	H36	1.083602
C16	H38	1.094504
C16	H37	1.090042
C17	C19	1.483258
C17	C20	1.384094
C18	C21	1.491595
C18	C20	1.399287
C21	C23	1.520904
C21	H41	1.093864
C21	H40	1.093880
C22	H44	1.086500
C22	H43	1.085312
C22	H42	1.086367
C23	H47	1.088884
C23	H45	1.089308
C23	H46	1.088945

Total SCF energy

	Value	Units
Total Energy	-1400.16289427	Eh
Nuclear Repulsion	2018.99887940	Eh
Electronic Energy	-3419.16177367	Eh
One Electron Energy	-5922.21400352	Eh
Two Electron Energy	2503.05222985	Eh
Potential Energy	-2795.44659527	Eh
Kinetic Energy	1395.28370100	Eh
Virial Ratio	2.00349692
Dispersion correction	-0.021649034	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	25.02574	-24.34990	0.67584
y	-5.66238	5.16340	-0.49898
z	4.64363	-5.03141	-0.38778
μ [Debye]			2.35183

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1400.16289427	Eh
Final Single Point Energy	-1400.1845433
Nuclear Repulsion	2018.9988794	Eh
Dispersion correction	-0.021649034	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License