triadimenol_RR_CONF11_gas

Title:	triadimenol_RR_CONF11_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/465996
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_CONF11_gas
Cl	-5.466974	0.562130	0.541206
O	2.805914	-0.310733	-1.647194
O	0.019747	-0.794910	-1.011915
N	1.162579	0.929826	0.032372
N	1.032963	1.513374	1.231577
N	1.263647	3.007251	-0.331988
C	3.388855	-1.533713	0.415600
C	2.328736	-1.179665	-0.649066
C	1.040007	-0.541251	-0.114538
C	2.820299	-2.597077	1.359385
C	4.591638	-2.139951	-0.317680
C	3.855247	-0.320178	1.219397
C	1.292299	1.817801	-0.926937
C	-1.262446	-0.479861	-0.606406
C	1.104403	2.781592	1.002803
C	-1.825263	-1.044415	0.528035
C	-1.995453	0.390327	-1.395971
C	-3.123124	-0.718356	0.883920
C	-3.298188	0.709189	-1.046133
C	-3.855736	0.160592	0.098546
H	1.991223	-2.129259	-1.088966
H	0.820273	-0.883011	0.899290
H	3.591041	-2.932554	2.053054
H	1.995411	-2.230738	1.973910
H	2.470241	-3.478422	0.818057
H	5.310528	-2.532033	0.401406
H	5.130220	-1.406045	-0.919851
H	4.302142	-2.974377	-0.961798
H	4.694474	-0.599379	1.857161
H	3.081632	0.067720	1.883845
H	4.202003	0.488931	0.574428
H	3.393823	-0.791090	-2.236091
H	1.396168	1.622773	-1.980165
H	1.041861	3.555630	1.749634
H	-1.278415	-1.758777	1.130958
H	-1.567146	0.791643	-2.305718
H	-3.569230	-1.161260	1.763289
H	-3.879614	1.376383	-1.667009
H	1.340463	3.902820	-0.793699

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	1.718508
O2	C8	1.406770
O2	H32	0.960822
O3	C9	1.382230
O3	C14	1.381200
N4	C13	1.313621
N4	N5	1.339933
N4	C9	1.483467
N5	C15	1.290666
N6	C13	1.330254
N6	C15	1.363066
N6	H39	1.010506
C7	C10	1.531251
C7	C11	1.533594
C7	C8	1.543605
C7	C12	1.528489
C8	H21	1.099616
C8	C9	1.534313
C9	H22	1.092213
C10	H23	1.089846
C10	H24	1.091918
C10	H25	1.091946
C11	H27	1.091466
C11	H26	1.089778
C11	H28	1.093143
C12	H31	1.091275
C12	H30	1.091071
C12	H29	1.090412
C13	H33	1.076157
C14	C17	1.384897
C14	C16	1.386521
C15	H34	1.077406
C16	H35	1.082992
C16	C18	1.384706
C17	H36	1.082655
C17	C19	1.386066
C18	H37	1.080955
C18	C20	1.387834
C19	H38	1.081060
C19	C20	1.386401

Total SCF energy

	Value	Units
Total Energy	-1319.67857884	Eh
Nuclear Repulsion	1759.03237731	Eh
Electronic Energy	-3078.71095615	Eh
One Electron Energy	-5278.49332385	Eh
Two Electron Energy	2199.78236770	Eh
Potential Energy	-2634.99317426	Eh
Kinetic Energy	1315.31459542	Eh
Virial Ratio	2.00331782

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	39.99253	-37.08440	2.90813
y	-11.74195	14.16789	2.42593
z	2.29143	-2.92393	-0.63250
μ [Debye]			9.75945

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1319.67857884	Eh
Dispersion correction	-0.02104211	Eh
Final Single Point Energy	-1319.69962095	Eh
Nuclear Repulsion	1759.03237731	Eh

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