tebuconazole_CONF45_gas

Title:	tebuconazole_CONF45_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/206549
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_CONF45_gas
Cl	4.812836	0.161930	-0.934915
O	-1.676151	0.075134	1.569381
N	-0.388511	-1.530382	-0.213684
N	-0.853542	-2.385380	0.704798
N	1.250436	-2.911880	0.158832
C	-2.052812	0.349666	0.249941
C	-3.585066	0.054479	0.041319
C	-1.761282	1.847938	0.019678
C	-1.197573	-0.476434	-0.780289
C	-4.412704	0.732451	1.140524
C	-4.070575	0.573928	-1.316951
C	-3.887283	-1.447486	0.119109
C	-0.523150	2.409496	0.726168
C	0.801323	1.829692	0.312392
C	0.868345	-1.861783	-0.526476
C	1.503669	0.959808	1.139757
C	1.372519	2.169298	-0.912492
C	0.164896	-3.191178	0.900734
C	2.740328	0.451729	0.770757
C	2.600244	1.661042	-1.305498
C	3.281582	0.803999	-0.454054
H	-2.606152	2.444268	0.366744
H	-1.690024	2.041122	-1.054720
H	-1.842572	-0.914298	-1.542592
H	-0.499900	0.174792	-1.303429
H	-4.333859	1.819746	1.126020
H	-4.124009	0.392801	2.133452
H	-5.468735	0.493350	1.003466
H	-3.526075	0.141766	-2.159028
H	-3.997521	1.658664	-1.398484
H	-5.120748	0.313322	-1.458646
H	-3.600008	-1.882516	1.075314
H	-4.961085	-1.605362	0.004324
H	-3.397767	-2.030393	-0.661340
H	-0.647480	2.305558	1.803035
H	-0.505411	3.484941	0.526455
H	-1.661779	-0.883956	1.699539
H	1.458536	-1.314739	-1.245582
H	1.074902	0.668292	2.089414
H	0.854487	2.855569	-1.573323
H	0.117535	-4.005756	1.606436
H	3.269066	-0.228741	1.423635
H	3.031266	1.938764	-2.257740

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	1.728646
O2	C6	1.399344
O2	H37	0.967988
N3	C9	1.444448
N3	N4	1.338239
N3	C15	1.336919
N4	C18	1.313361
N5	C18	1.344181
N5	C15	1.310856
C6	C7	1.574313
C6	C9	1.573292
C6	C8	1.543642
C7	C12	1.534042
C7	C10	1.533911
C7	C11	1.533116
C8	C13	1.532138
C8	H23	1.093951
C8	H22	1.090811
C9	H24	1.090346
C9	H25	1.088356
C10	H28	1.091401
C10	H26	1.090246
C10	H27	1.088399
C11	H29	1.091942
C11	H31	1.091264
C11	H30	1.090246
C12	H33	1.091399
C12	H34	1.090187
C12	H32	1.089085
C13	C14	1.503866
C13	H36	1.093975
C13	H35	1.088992
C14	C17	1.393534
C14	C16	1.390871
C15	H38	1.079211
C16	C19	1.386950
C16	H39	1.081976
C17	C20	1.385672
C17	H40	1.084446
C18	H41	1.078794
C19	C21	1.384634
C19	H42	1.081135
C20	C21	1.386976
C20	H43	1.081515

Total SCF energy

	Value	Units
Total Energy	-1322.70715243	Eh
Nuclear Repulsion	1935.52077018	Eh
Electronic Energy	-3258.22792262	Eh
One Electron Energy	-5652.71883296	Eh
Two Electron Energy	2394.49091034	Eh
Potential Energy	-2640.90165202	Eh
Kinetic Energy	1318.19449958	Eh
Virial Ratio	2.00342336
Dispersion correction	-0.027337259	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-42.77052	41.58064	-1.18988
y	7.01939	-6.22394	0.79545
z	1.29822	-1.85603	-0.55780
μ [Debye]			3.90453

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1322.70715243	Eh
Final Single Point Energy	-1322.73448969
Nuclear Repulsion	1935.52077018	Eh
Dispersion correction	-0.027337259	Eh

Report data

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