triticonazole_E_CONF5_water

Title:	triticonazole_E_CONF5_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/432681
Program:	Orca 4.2.1 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C17H20ClN3O
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

42
triticonazole_E_CONF5_water
O	1.206472	0.733462	-1.349738
N	0.757442	-2.003571	-0.445588
N	0.375266	-2.577117	0.697458
N	-1.264443	-2.710118	-0.828117
C	3.460059	0.729574	-0.472860
C	2.023016	0.143371	-0.371827
C	4.085992	0.259351	0.846961
C	1.670921	0.417091	1.078814
C	2.952216	0.322286	1.879733
C	2.052326	-1.385811	-0.605474
C	3.385874	2.259083	-0.484830
C	4.250235	0.265369	-1.689589
C	0.497873	0.682777	1.650495
C	-0.231623	-2.085843	-1.339585
C	-0.838525	-2.978563	0.419404
H	4.939378	0.878465	1.125978
H	4.465487	-0.760093	0.748099
H	3.049833	1.188536	2.535547
H	2.947573	-0.556219	2.528222
H	2.736251	-1.895043	0.070008
H	2.384932	-1.588120	-1.622900
H	2.790959	2.659733	0.338421
H	4.391048	2.673824	-0.390537
H	2.961594	2.642172	-1.412652
H	3.746438	0.520768	-2.623732
H	5.225871	0.754632	-1.704690
H	4.438209	-0.808952	-1.689355
H	0.279016	0.553677	-1.163193
H	-0.146648	-1.714864	-2.349017
H	-1.438679	-3.502607	1.146562
C	-0.848028	0.791462	1.053712
C	-3.444755	0.957590	0.054930
C	-1.195323	1.768281	0.118824
C	-1.851282	-0.066628	1.508874
C	-3.141281	0.003618	1.013734
C	-2.484139	1.849014	-0.390906
H	-0.462034	2.495563	-0.203988
H	-1.618656	-0.807190	2.262579
H	-3.898684	-0.679744	1.372526
H	-2.731374	2.608917	-1.119597
Cl	-5.055002	1.047070	-0.578943
H	0.506792	0.785158	2.733777

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
O1	C6	1.404016
O1	H28	0.962962
N2	N3	1.334754
N2	C14	1.335758
N2	C10	1.443577
N3	C15	1.308343
N4	C14	1.310739
N4	C15	1.345280
C5	C11	1.531354
C5	C12	1.523251
C5	C6	1.555292
C5	C7	1.534545
C6	C8	1.517647
C6	C10	1.547206
C7	H17	1.092271
C7	C9	1.534935
C7	H16	1.090605
C8	C9	1.513993
C8	C13	1.331709
C9	H19	1.091939
C9	H18	1.090876
C10	H20	1.087817
C10	H21	1.089363
C11	H24	1.089782
C11	H23	1.091456
C11	H22	1.091873
C12	H27	1.090642
C12	H25	1.091633
C12	H26	1.091546
C13	H42	1.088146
C13	C31	1.476283
C14	H29	1.078795
C15	H30	1.078687
C31	C33	1.395996
C31	C34	1.396427
C32	C35	1.386169
C32	C36	1.384265
C32	Cl41	1.732829
C33	C36	1.388304
C33	H37	1.082063
C34	C35	1.383545
C34	H38	1.081951
C35	H39	1.081376
C36	H40	1.081466

Solvation input


CPCM Dielectric	-0.02732718Eh
Parameters:
Epsilon	78.3550
Refrac	1.0000
Epsilon function type	CPCM
Radii (Å):
O	1.5200
N	1.8900
C	1.8500
H	1.2000
Cl	2.3800

Total SCF energy

	Value	Units
Total Energy	-1359.60786868	Eh
Nuclear Repulsion	2022.27087750	Eh
Electronic Energy	-3381.87874619	Eh
One Electron Energy	-5875.78762644	Eh
Two Electron Energy	2493.90888025	Eh
Potential Energy	-2714.60915460	Eh
Kinetic Energy	1355.00128591	Eh
Virial Ratio	2.00339969
Dispersion correction	-0.026626125	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	39.37924	-37.15862	2.22062
y	3.70707	-3.36373	0.34333
z	1.20734	-0.81846	0.38888
μ [Debye]			5.79633

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1359.60786868	Eh
Final Single Point Energy	-1359.63449481
CPCM Dielectric	-0.02732718	Eh
Nuclear Repulsion	2022.2708775	Eh
Dispersion correction	-0.026626125	Eh

Report data

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