triadimenol_RR_CONF25_gas

Title:	triadimenol_RR_CONF25_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/466000
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_CONF25_gas
Cl	-5.061412	-2.306085	0.107503
O	2.104799	-0.207470	-1.605971
O	-0.299113	1.036385	-0.564660
N	1.698639	1.854565	0.036553
N	2.150941	2.500189	1.119882
N	2.770324	3.515050	-0.701585
C	2.462478	-1.330543	0.571884
C	1.508018	-0.592695	-0.392744
C	0.839759	0.674659	0.158846
C	3.645735	-0.473050	1.020524
C	1.669725	-1.810434	1.791282
C	2.996187	-2.564118	-0.167920
C	2.054680	2.457898	-1.074563
C	-1.411103	0.239727	-0.379621
C	2.812093	3.508964	0.661256
C	-1.911089	-0.454900	-1.468056
C	-2.034854	0.164254	0.856298
C	-3.047364	-1.234327	-1.321480
C	-3.161969	-0.626378	1.006572
C	-3.663062	-1.325836	-0.082022
H	0.670415	-1.284059	-0.574835
H	0.643528	0.576049	1.228892
H	4.172590	-0.029455	0.173878
H	3.353099	0.321299	1.708231
H	4.368815	-1.089821	1.555224
H	1.324159	-0.992786	2.426636
H	2.296673	-2.441834	2.420731
H	0.798371	-2.403492	1.505724
H	3.566944	-3.192881	0.515180
H	3.677524	-2.305664	-0.981466
H	2.190543	-3.183369	-0.570390
H	2.338805	-0.989918	-2.112105
H	1.807708	2.166428	-2.080715
H	3.320946	4.246500	1.259345
H	-1.424115	-0.377460	-2.431327
H	-1.669746	0.732562	1.703024
H	-3.449340	-1.772115	-2.168686
H	-3.656901	-0.687661	1.965522
H	3.193615	4.191409	-1.321659

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	1.718194
O2	H32	0.960810
O2	C8	1.405868
O3	C14	1.380371
O3	C9	1.396902
N4	C13	1.313528
N4	N5	1.339780
N4	C9	1.464517
N5	C15	1.290382
N6	H39	1.010509
N6	C13	1.329973
N6	C15	1.363495
C7	C10	1.528617
C7	C12	1.534230
C7	C11	1.531563
C7	C8	1.544643
C8	C9	1.535255
C8	H21	1.101236
C9	H22	1.092350
C10	H25	1.090484
C10	H23	1.091404
C10	H24	1.090673
C11	H26	1.091622
C11	H28	1.092025
C11	H27	1.089925
C12	H29	1.089831
C12	H30	1.092188
C12	H31	1.092939
C13	H33	1.076240
C14	C17	1.386455
C14	C16	1.384624
C15	H34	1.077312
C16	H35	1.082142
C16	C18	1.385681
C17	C19	1.384944
C17	H36	1.083154
C18	C20	1.386980
C18	H37	1.080999
C19	H38	1.080879
C19	C20	1.387578

Total SCF energy

	Value	Units
Total Energy	-1319.67656548	Eh
Nuclear Repulsion	1752.66982659	Eh
Electronic Energy	-3072.34639207	Eh
One Electron Energy	-5266.13675067	Eh
Two Electron Energy	2193.79035860	Eh
Potential Energy	-2634.99111043	Eh
Kinetic Energy	1315.31454495	Eh
Virial Ratio	2.00331633

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	32.50839	-28.42244	4.08595
y	-4.43311	7.70365	3.27054
z	4.12690	-5.04031	-0.91342
μ [Debye]			13.50404

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1319.67656548	Eh
Dispersion correction	-0.02103288	Eh
Final Single Point Energy	-1319.69759836	Eh
Nuclear Repulsion	1752.66982659	Eh

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