tebuconazole_CONF9_gas

Title:	tebuconazole_CONF9_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/206526
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_CONF9_gas
Cl	4.092000	3.681400	0.537661
O	-0.788902	-0.186262	1.196539
N	-1.344007	-2.861140	0.349579
N	-1.266603	-3.591760	-0.766621
N	0.321813	-4.216852	0.686629
C	-1.716557	-0.406337	0.156654
C	-2.853153	0.674727	0.214329
C	-1.046267	-0.427591	-1.241637
C	-2.299608	-1.790677	0.484636
C	-3.806901	0.560598	-0.979975
C	-3.674543	0.544233	1.503017
C	-2.231495	2.077680	0.211237
C	0.450807	-0.759535	-1.299341
C	1.358322	0.350127	-0.832508
C	-0.387095	-3.244353	1.205247
C	1.366356	1.587282	-1.474893
C	2.228529	0.170689	0.239928
C	-0.255422	-4.390618	-0.519882
C	2.200409	2.613495	-1.062887
C	3.072333	1.185778	0.665994
C	3.050621	2.406519	0.012383
H	-1.184056	0.537552	-1.733654
H	-1.577428	-1.142620	-1.872856
H	-2.662242	-1.800800	1.512133
H	-3.136425	-2.031989	-0.167454
H	-3.321184	0.779827	-1.930556
H	-4.624114	1.275183	-0.867763
H	-4.262695	-0.427270	-1.062964
H	-3.036337	0.502135	2.386178
H	-4.320252	-0.335795	1.503989
H	-4.330481	1.409770	1.613179
H	-1.678687	2.282974	1.129004
H	-1.559389	2.249385	-0.631694
H	-3.018492	2.830548	0.146044
H	0.687271	-0.976602	-2.344781
H	0.687609	-1.671519	-0.753874
H	-0.220092	0.558019	0.979268
H	-0.249586	-2.793113	2.174805
H	0.715002	1.756198	-2.324897
H	2.248544	-0.782620	0.754027
H	0.071037	-5.131072	-1.233168
H	2.194280	3.565090	-1.576548
H	3.740623	1.026824	1.501221

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	1.727920
O2	C6	1.410793
O2	H37	0.961616
N3	C9	1.441286
N3	C15	1.339664
N3	N4	1.336301
N4	C18	1.312075
N5	C18	1.348727
N5	C15	1.310446
C6	C7	1.569674
C6	C8	1.550793
C6	C9	1.537504
C7	C12	1.534518
C7	C11	1.533762
C7	C10	1.532652
C8	C13	1.534519
C8	H22	1.092047
C8	H23	1.091712
C9	H24	1.089659
C9	H25	1.087987
C10	H27	1.091357
C10	H28	1.091109
C10	H26	1.089764
C11	H31	1.091579
C11	H30	1.091508
C11	H29	1.090437
C12	H33	1.091669
C12	H34	1.091066
C12	H32	1.090889
C13	C14	1.507603
C13	H35	1.093608
C13	H36	1.088726
C14	C16	1.394014
C14	C17	1.392687
C15	H38	1.078225
C16	C19	1.385102
C16	H39	1.084113
C17	C20	1.387063
C17	H40	1.083280
C18	H41	1.078714
C19	C21	1.386328
C19	H42	1.081396
C20	C21	1.384878
C20	H43	1.081426

Total SCF energy

	Value	Units
Total Energy	-1322.71208656	Eh
Nuclear Repulsion	1885.84411347	Eh
Electronic Energy	-3208.55620004	Eh
One Electron Energy	-5553.00776239	Eh
Two Electron Energy	2344.45156235	Eh
Potential Energy	-2640.89270125	Eh
Kinetic Energy	1318.18061469	Eh
Virial Ratio	2.00343767
Dispersion correction	-0.025680408	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-33.62270	32.51002	-1.11268
y	-3.02561	3.87918	0.85358
z	-3.73887	3.46498	-0.27389
μ [Debye]			3.63189

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1322.71208656	Eh
Final Single Point Energy	-1322.73776697
Nuclear Repulsion	1885.84411347	Eh
Dispersion correction	-0.025680408	Eh

Report data

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