tebuconazole_CONF118_gas

Title:	tebuconazole_CONF118_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/206580
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_CONF118_gas
Cl	4.936022	3.778726	-0.729425
O	-1.771678	-0.697763	1.648014
N	-1.477555	-2.860751	0.003477
N	-1.958341	-3.406502	1.125886
N	-0.215003	-4.590974	0.379169
C	-2.030688	-0.408171	0.299558
C	-3.383900	0.378827	0.174547
C	-0.841965	0.448441	-0.158966
C	-2.127937	-1.706015	-0.567418
C	-4.498928	-0.378250	0.907833
C	-3.263834	1.758836	0.829806
C	-3.799030	0.578250	-1.288236
C	0.513155	-0.265729	-0.167989
C	1.638842	0.718902	-0.314611
C	-0.439855	-3.585330	-0.429142
C	2.164919	1.039394	-1.560727
C	2.155800	1.370878	0.801192
C	-1.168641	-4.437538	1.315730
C	3.176266	1.977722	-1.699249
C	3.166179	2.310691	0.684022
C	3.671751	2.609652	-0.571300
H	-0.762930	1.301087	0.517581
H	-1.032508	0.865280	-1.151888
H	-3.166085	-1.991176	-0.729981
H	-1.697426	-1.535664	-1.554397
H	-4.329917	-0.399102	1.984076
H	-4.623657	-1.409617	0.571538
H	-5.454527	0.121908	0.743470
H	-2.868656	1.688176	1.843174
H	-4.248711	2.225448	0.891481
H	-2.628012	2.437983	0.260912
H	-3.039438	1.103452	-1.868870
H	-4.025875	-0.357032	-1.802842
H	-4.705699	1.183796	-1.333920
H	0.568682	-0.984739	-0.989209
H	0.635518	-0.830747	0.757383
H	-2.185690	-1.532253	1.903944
H	0.112956	-3.352262	-1.325873
H	1.784266	0.544956	-2.446834
H	1.764110	1.136890	1.784105
H	-1.286733	-5.098416	2.159769
H	3.577912	2.212465	-2.675298
H	3.561081	2.804028	1.561396

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	1.729196
O2	C6	1.403312
O2	H37	0.966064
N3	C9	1.443029
N3	C15	1.337533
N3	N4	1.337461
N4	C18	1.312517
N5	C18	1.345405
N5	C15	1.309674
C6	C7	1.570406
C6	C9	1.563811
C6	C8	1.535282
C7	C10	1.534328
C7	C12	1.533570
C7	C11	1.532385
C8	C13	1.531819
C8	H23	1.093597
C8	H22	1.091315
C9	H25	1.090177
C9	H24	1.088804
C10	H27	1.091957
C10	H28	1.091028
C10	H26	1.089632
C11	H30	1.091565
C11	H31	1.090482
C11	H29	1.089988
C12	H33	1.091343
C12	H34	1.091248
C12	H32	1.090850
C13	C14	1.502720
C13	H35	1.092914
C13	H36	1.091115
C14	C17	1.391882
C14	C16	1.390064
C15	H38	1.078910
C16	C19	1.386532
C16	H39	1.083767
C17	C20	1.384862
C17	H40	1.083646
C18	H41	1.078475
C19	C21	1.384597
C19	H42	1.081247
C20	C21	1.385934
C20	H43	1.081256

Total SCF energy

	Value	Units
Total Energy	-1322.71112125	Eh
Nuclear Repulsion	1816.11019100	Eh
Electronic Energy	-3138.82131224	Eh
One Electron Energy	-5413.53015520	Eh
Two Electron Energy	2274.70884296	Eh
Potential Energy	-2640.89799774	Eh
Kinetic Energy	1318.18687649	Eh
Virial Ratio	2.00343217
Dispersion correction	-0.023015650	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-38.63771	37.43917	-1.19854
y	-5.00332	5.08890	0.08558
z	0.18153	-0.95952	-0.77800
μ [Debye]			3.63851

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1322.71112125	Eh
Final Single Point Energy	-1322.7341369
Nuclear Repulsion	1816.110191	Eh
Dispersion correction	-0.023015650	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License