triadimenol_RR_CONF19_water

Title:	triadimenol_RR_CONF19_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/205737
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_water
Cl	-5.328161	-0.887720	0.701572
O	3.484138	0.875950	0.390618
O	0.387549	-0.562769	-0.543492
N	1.124331	1.644137	-0.588036
N	0.870173	2.750801	0.115436
N	1.117250	3.238870	-2.059875
C	2.995310	-1.530125	0.574619
C	2.699631	-0.176233	-0.124606
C	1.267305	0.345286	0.043900
C	4.518855	-1.705646	0.622326
C	2.450939	-1.564707	2.001877
C	2.431744	-2.706094	-0.228324
C	1.275189	1.951028	-1.877695
C	-0.930489	-0.562731	-0.206215
C	0.874318	3.674977	-0.808189
C	-1.689726	-1.582534	-0.773984
C	-1.532979	0.358945	0.641039
C	-3.040000	-1.685445	-0.496906
C	-2.889678	0.252169	0.920545
C	-3.635054	-0.764407	0.353451
H	2.894526	-0.308579	-1.199594
H	1.055926	0.505259	1.105147
H	4.972169	-1.616137	-0.368883
H	5.006074	-0.991355	1.287159
H	4.763472	-2.700925	0.996349
H	2.789754	-2.468996	2.511262
H	1.359354	-1.578415	2.035028
H	2.796369	-0.713148	2.591452
H	1.345483	-2.761711	-0.208722
H	2.808073	-3.644563	0.184035
H	2.747404	-2.663289	-1.273761
H	4.387113	0.762558	0.078397
H	1.488786	1.223318	-2.644781
H	0.690164	4.710747	-0.570432
H	-1.221243	-2.299361	-1.435783
H	-0.989030	1.177465	1.090642
H	-3.619054	-2.482543	-0.942429
H	-3.350472	0.974570	1.579920

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	1.732918
O2	C8	1.409963
O2	H32	0.962135
O3	C9	1.394118
O3	C14	1.360507
N4	C9	1.451482
N4	N5	1.335730
N4	C13	1.334227
N5	C15	1.306599
N6	C15	1.347562
N6	C13	1.310218
C7	C8	1.552213
C7	C10	1.534364
C7	C12	1.531413
C7	C11	1.527940
C8	C9	1.533602
C8	H21	1.100499
C9	H22	1.093854
C10	H23	1.093618
C10	H25	1.091014
C10	H24	1.090686
C11	H27	1.092174
C11	H28	1.091821
C11	H26	1.091791
C12	H31	1.092892
C12	H30	1.091965
C12	H29	1.087860
C13	H33	1.078706
C14	C16	1.392408
C14	C17	1.389360
C15	H34	1.078546
C16	C18	1.382246
C16	H35	1.082264
C17	C19	1.389301
C17	H36	1.080740
C18	C20	1.387626
C18	H37	1.081277
C19	C20	1.382247
C19	H38	1.081189

Solvation input


CPCM Dielectric	-0.03162311Eh
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	-1319.31921909	Eh
Nuclear Repulsion	1727.39340371	Eh
Electronic Energy	-3046.71262280	Eh
One Electron Energy	-5235.29177610	Eh
Two Electron Energy	2188.57915330	Eh
Potential Energy	-2634.27292410	Eh
Kinetic Energy	1314.95370501	Eh
Virial Ratio	2.00331990
Dispersion correction	-0.020114536	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	35.06920	-33.38883	1.68037
y	-12.56243	10.75469	-1.80774
z	3.58491	-3.70964	-0.12472
μ [Debye]			6.28144

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1319.31921909	Eh
Final Single Point Energy	-1319.33933363
CPCM Dielectric	-0.03162311	Eh
Nuclear Repulsion	1727.39340371	Eh
Dispersion correction	-0.020114536	Eh

Report data

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