triadimenol_RR_CONF4_gas

Title:	triadimenol_RR_CONF4_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/466003
Program:	Orca 5.0.2 - RELEASE
Author:	Alcamí, Manuel
Formula:	C14H19ClN3O2
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

39
triadimenol_RR_CONF4_gas
Cl	-5.451126	-0.424334	0.609825
O	3.511117	0.479428	-0.284763
O	0.230803	-0.446890	-0.820008
N	1.263956	1.534702	-0.213665
N	1.512137	2.359462	0.806187
N	1.406727	3.456427	-1.069676
C	2.917808	-1.830069	0.363238
C	2.569847	-0.550793	-0.431687
C	1.216485	0.063152	-0.016273
C	1.810494	-2.872609	0.191536
C	4.213206	-2.406274	-0.223782
C	3.130769	-1.536285	1.849199
C	1.201832	2.173045	-1.355591
C	-1.085659	-0.395946	-0.412931
C	1.597229	3.534768	0.276507
C	-1.968102	-1.151651	-1.171590
C	-1.543297	0.351549	0.661018
C	-3.313803	-1.159708	-0.858274
C	-2.896238	0.335225	0.975570
C	-3.777827	-0.414442	0.217972
H	2.467057	-0.836486	-1.491833
H	1.025086	-0.058564	1.054142
H	0.875679	-2.587837	0.676583
H	1.595437	-3.075244	-0.858808
H	2.120230	-3.813788	0.646036
H	5.087305	-1.772748	-0.049868
H	4.130360	-2.586794	-1.297388
H	4.444164	-3.361580	0.247004
H	2.219080	-1.208172	2.352284
H	3.895296	-0.778859	2.020631
H	3.451819	-2.443246	2.361803
H	4.394239	0.121554	-0.409896
H	1.018619	1.747604	-2.328576
H	1.781615	4.450457	0.813275
H	-1.599569	-1.739251	-2.002034
H	-0.890022	0.953030	1.279471
H	-4.001142	-1.751672	-1.446183
H	-3.256401	0.912187	1.815639
H	1.407738	4.220042	-1.731419

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	1

Bond distances

Atom1	Atom2	Distance
Cl1	C20	1.718597
O2	H32	0.961060
O2	C8	1.403186
O3	C14	1.378905
O3	C9	1.370293
N4	C9	1.485489
N4	C13	1.309708
N4	N5	1.334886
N5	C15	1.291954
N6	H39	1.010452
N6	C13	1.330714
N6	C15	1.361851
C7	C12	1.529621
C7	C10	1.530528
C7	C11	1.534490
C7	C8	1.545810
C8	H21	1.102767
C8	C9	1.543077
C9	H22	1.094183
C10	H25	1.090103
C10	H24	1.091115
C10	H23	1.090983
C11	H26	1.093458
C11	H27	1.091825
C11	H28	1.089766
C12	H29	1.091755
C12	H30	1.089764
C12	H31	1.090144
C13	H33	1.077621
C14	C16	1.387573
C14	C17	1.386199
C15	H34	1.077314
C16	H35	1.082002
C16	C18	1.381717
C17	H36	1.082142
C17	C19	1.389122
C18	H37	1.080969
C18	C20	1.388901
C19	H38	1.080888
C19	C20	1.383168

Total SCF energy

	Value	Units
Total Energy	-1319.67719835	Eh
Nuclear Repulsion	1747.09689436	Eh
Electronic Energy	-3066.77409271	Eh
One Electron Energy	-5254.76839407	Eh
Two Electron Energy	2187.99430137	Eh
Potential Energy	-2634.99364118	Eh
Kinetic Energy	1315.31644283	Eh
Virial Ratio	2.00331537

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	35.44461	-32.53554	2.90907
y	-12.39883	15.49919	3.10036
z	0.72774	-2.35010	-1.62236
μ [Debye]			11.56642

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1319.67719835	Eh
Dispersion correction	-0.02057159	Eh
Final Single Point Energy	-1319.69776994	Eh
Nuclear Repulsion	1747.09689436	Eh

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