triadimenol_RR_CONF19_octanol

Title:	triadimenol_RR_CONF19_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/205765
Program:	Orca 4.2.1 - RELEASE
Author:	Pla Terrada, Paula
Formula:	C14H18ClN3O2
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

38
triadimenol_RR_CONF19_octanol
Cl	-5.335204	-0.846822	0.686423
O	3.475796	0.872144	0.401346
O	0.389448	-0.580690	-0.530750
N	1.119222	1.627715	-0.588989
N	0.874934	2.727763	0.124948
N	1.073663	3.229305	-2.046387
C	3.008203	-1.537310	0.574850
C	2.705468	-0.182851	-0.121367
C	1.269373	0.331422	0.045312
C	4.532641	-1.702586	0.627887
C	2.460343	-1.577445	2.001042
C	2.452945	-2.714337	-0.232495
C	1.241139	1.940573	-1.882792
C	-0.930676	-0.562042	-0.205498
C	0.855578	3.662764	-0.787999
C	-1.695543	-1.580838	-0.767479
C	-1.531134	0.375107	0.626565
C	-3.047673	-1.671169	-0.495988
C	-2.889927	0.280453	0.900110
C	-3.640387	-0.737406	0.342073
H	2.902754	-0.311736	-1.196834
H	1.063289	0.497844	1.107083
H	4.989994	-1.617140	-0.362162
H	5.013034	-0.980109	1.289170
H	4.784721	-2.693689	1.009045
H	2.801015	-2.481005	2.510891
H	1.368668	-1.596817	2.032462
H	2.800154	-0.725479	2.593626
H	1.367196	-2.776771	-0.212905
H	2.834132	-3.653220	0.174440
H	2.766166	-2.666857	-1.278587
H	4.376064	0.793749	0.072603
H	1.441037	1.215998	-2.656944
H	0.671395	4.696802	-0.541330
H	-1.228203	-2.307491	-1.419734
H	-0.983948	1.196108	1.068730
H	-3.630623	-2.468852	-0.935978
H	-3.349564	1.013593	1.548804

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	C20	1.732903
O2	C8	1.407000
O2	H32	0.961613
O3	C9	1.392144
O3	C14	1.359729
N4	C9	1.450951
N4	C13	1.336664
N4	N5	1.333975
N5	C15	1.306933
N6	C15	1.348699
N6	C13	1.309825
C7	C8	1.552716
C7	C10	1.534288
C7	C12	1.531506
C7	C11	1.528328
C8	C9	1.534480
C8	H21	1.100982
C9	H22	1.094315
C10	H23	1.093924
C10	H25	1.091380
C10	H24	1.090892
C11	H27	1.092299
C11	H28	1.092004
C11	H26	1.091982
C12	H31	1.093010
C12	H30	1.091971
C12	H29	1.087719
C13	H33	1.079018
C14	C16	1.392404
C14	C17	1.389650
C15	H34	1.078890
C16	C18	1.382072
C16	H35	1.082528
C17	C19	1.389282
C17	H36	1.081187
C18	C20	1.387649
C18	H37	1.081536
C19	C20	1.382256
C19	H38	1.081464

Solvation input


CPCM Dielectric	-0.02723143Eh
Parameters:
Epsilon	9.8629
Refrac	1.0000
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
O	1.6280
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1319.32777442	Eh
Nuclear Repulsion	1727.87432018	Eh
Electronic Energy	-3047.20209460	Eh
One Electron Energy	-5236.24321379	Eh
Two Electron Energy	2189.04111919	Eh
Potential Energy	-2634.27220960	Eh
Kinetic Energy	1314.94443518	Eh
Virial Ratio	2.00333348
Dispersion correction	-0.020134311	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	35.18777	-33.53099	1.65678
y	-12.64351	10.94911	-1.69440
z	3.59793	-3.71803	-0.12010
μ [Debye]			6.03127

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1319.32777442	Eh
Final Single Point Energy	-1319.34790873
CPCM Dielectric	-0.02723143	Eh
Nuclear Repulsion	1727.87432018	Eh
Dispersion correction	-0.020134311	Eh

Report data

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