triadimenol_RR_CONF15_water

Title:	triadimenol_RR_CONF15_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/205741
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_CONF15_water
Cl	-5.696599	-0.196267	0.400585
O	2.531335	-1.106303	-1.546850
O	0.021587	-0.974255	-0.620718
N	1.154901	1.007653	-0.138469
N	1.068455	1.918304	0.839872
N	1.438487	2.917335	-1.132342
C	3.561922	-0.881712	0.680541
C	2.307242	-1.215168	-0.161635
C	1.047971	-0.408407	0.151770
C	4.150358	0.501508	0.394464
C	3.234074	-1.008498	2.168779
C	4.623972	-1.933493	0.332335
C	1.375401	1.620136	-1.306542
C	-1.282324	-0.732580	-0.316423
C	1.250545	3.041153	0.197145
C	-1.722946	0.033117	0.756008
C	-2.209844	-1.328081	-1.168187
C	-3.085793	0.193859	0.973865
C	-3.565196	-1.167436	-0.950102
C	-3.998043	-0.403836	0.124570
H	2.031383	-2.247438	0.102518
H	0.836526	-0.485622	1.220079
H	4.275437	0.682111	-0.673912
H	3.556540	1.313386	0.813475
H	5.139939	0.575582	0.849959
H	2.785001	-1.976372	2.405376
H	2.554144	-0.229493	2.516638
H	4.145973	-0.920551	2.762577
H	4.998030	-1.829041	-0.688616
H	4.244954	-2.951312	0.451732
H	5.487833	-1.826432	0.990072
H	3.168613	-1.778464	-1.808515
H	1.469450	1.104617	-2.247122
H	1.239801	3.991712	0.706412
H	-1.043299	0.523437	1.438119
H	-1.866974	-1.923768	-2.004287
H	-3.419123	0.792402	1.810516
H	-4.274654	-1.636388	-1.617859

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	1.733309
O2	C8	1.407441
O2	H32	0.962493
O3	C9	1.403704
O3	C14	1.360583
N4	C9	1.449448
N4	N5	1.339369
N4	C13	1.337217
N5	C15	1.306539
N6	C15	1.348402
N6	C13	1.310363
C7	C8	1.547474
C7	C12	1.534745
C7	C10	1.530162
C7	C11	1.529186
C8	C9	1.528021
C8	H21	1.100662
C9	H22	1.091767
C10	H25	1.091894
C10	H23	1.090729
C10	H24	1.089649
C11	H26	1.092897
C11	H28	1.091737
C11	H27	1.090944
C12	H30	1.092642
C12	H29	1.092323
C12	H31	1.091025
C13	H33	1.076706
C14	C17	1.392988
C14	C16	1.389442
C15	H34	1.078439
C16	C18	1.389479
C16	H35	1.080560
C17	C19	1.382153
C17	H36	1.082343
C18	C20	1.382296
C18	H37	1.081364
C19	C20	1.387574
C19	H38	1.081271

Solvation input


CPCM Dielectric	-0.02977779Eh
Parameters:
Epsilon	78.3550
Refrac	1.0000
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
O	1.5200
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1319.32020954	Eh
Nuclear Repulsion	1730.02829060	Eh
Electronic Energy	-3049.34850014	Eh
One Electron Energy	-5240.86562426	Eh
Two Electron Energy	2191.51712411	Eh
Potential Energy	-2634.26090073	Eh
Kinetic Energy	1314.94069119	Eh
Virial Ratio	2.00333058
Dispersion correction	-0.020420949	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	41.16048	-39.49483	1.66565
y	-7.39971	5.44585	-1.95386
z	5.85669	-5.30994	0.54674
μ [Debye]			6.67235

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1319.32020954	Eh
Final Single Point Energy	-1319.34063049
CPCM Dielectric	-0.02977779	Eh
Nuclear Repulsion	1730.0282906	Eh
Dispersion correction	-0.020420949	Eh

Report data

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