triticonazole_Z_CONF8_gas

Title:	triticonazole_Z_CONF8_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/467070
Program:	Orca 5.0.2 - RELEASE
Author:	Alcamí, Manuel
Formula:	C17H21ClN3O
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

43
triticonazole_Z_CONF8_gas
Cl	-6.093630	-0.573872	0.067459
O	2.536337	0.094487	1.474751
N	2.540839	1.889033	-0.502743
N	1.315071	2.358144	-0.763827
N	2.458014	3.987803	0.116399
C	2.859559	-1.908932	0.008006
C	2.294883	-0.470506	0.224042
C	2.140571	-2.338176	-1.277310
C	0.827633	-0.648911	-0.143645
C	0.737848	-1.706646	-1.212342
C	2.963649	0.516385	-0.751580
C	2.404614	-2.795412	1.173597
C	4.377041	-1.984288	-0.105265
C	-0.163988	-0.055772	0.534902
C	-1.608923	-0.191521	0.361562
C	3.207219	2.902146	0.030779
C	-2.220342	-0.608734	-0.823724
C	-2.434418	0.126140	1.444265
C	1.289244	3.626531	-0.368796
C	-3.595280	-0.723980	-0.917925
C	-3.808552	0.005117	1.367179
C	-4.387621	-0.424351	0.181084
H	2.098191	-3.422994	-1.371262
H	2.684645	-1.984142	-2.157148
H	-0.029825	-2.437245	-0.947111
H	0.445486	-1.308072	-2.187405
H	2.761785	0.275163	-1.794978
H	4.044019	0.526486	-0.614587
H	2.653685	-3.834537	0.959535
H	2.916695	-2.547785	2.106002
H	1.327711	-2.756448	1.350258
H	4.764242	-1.505921	-1.006920
H	4.868608	-1.536977	0.760656
H	4.697705	-3.025133	-0.152581
H	0.562914	1.720792	-1.012281
H	0.127175	0.584219	1.365785
H	4.237818	2.817745	0.337894
H	-1.631757	-0.831554	-1.702006
H	-1.991942	0.461582	2.374556
H	0.411787	4.248910	-0.453352
H	-4.052441	-1.043644	-1.843965
H	-4.428289	0.242971	2.220366
H	2.191919	-0.484960	2.162217

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	C22	1.716314
O2	C7	1.393481
O2	H43	0.962804
N3	C11	1.457687
N3	C16	1.324804
N3	N4	1.338184
N4	H35	1.016704
N4	C19	1.328730
N5	C16	1.321851
N5	C19	1.316038
C6	C12	1.533435
C6	C13	1.523568
C6	C8	1.534025
C6	C7	1.560320
C7	C11	1.540467
C7	C9	1.523104
C8	H24	1.093376
C8	H23	1.089703
C8	C10	1.539702
C9	C10	1.506313
C9	C14	1.339982
C10	H25	1.092449
C10	H26	1.093199
C11	H28	1.089068
C11	H27	1.089778
C12	H31	1.091992
C12	H30	1.092211
C12	H29	1.089789
C13	H32	1.091669
C13	H34	1.090148
C13	H33	1.091579
C14	C15	1.461613
C14	H36	1.088453
C15	C18	1.398069
C15	C17	1.397427
C16	H37	1.078692
C17	C20	1.382971
C17	H38	1.080491
C18	H39	1.083396
C18	C21	1.381605
C19	H40	1.079090
C20	C22	1.387589
C20	H41	1.081079
C21	H42	1.081007
C21	C22	1.388015

Total SCF energy

	Value	Units
Total Energy	-1359.96652923	Eh
Nuclear Repulsion	1955.49904237	Eh
Electronic Energy	-3315.46557160	Eh
One Electron Energy	-5720.03746323	Eh
Two Electron Energy	2404.57189163	Eh
Potential Energy	-2715.29312342	Eh
Kinetic Energy	1355.32659419	Eh
Virial Ratio	2.00342348

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	35.10939	-31.96755	3.14184
y	-14.06252	15.27736	1.21484
z	-1.86770	0.97280	-0.89490
μ [Debye]			8.85912

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1359.96652923	Eh
Dispersion correction	-0.02394187	Eh
Final Single Point Energy	-1359.99047109	Eh
Nuclear Repulsion	1955.49904237	Eh

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