triticonazole_E_CONF18_water

Title:	triticonazole_E_CONF18_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/205625
Program:	Orca 4.2.1 - RELEASE
Author:	Pla Terrada, Paula
Formula:	C17H20ClN3O
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

42
triticonazole_E_CONF18_water
O	1.029541	0.719393	-1.250290
N	0.812512	-2.055022	-0.567352
N	0.636715	-2.856668	0.486346
N	-1.174182	-2.897330	-0.837273
C	3.371578	0.806125	-0.418337
C	1.955087	0.151388	-0.362859
C	4.042053	0.231476	0.837201
C	1.626622	0.254648	1.113385
C	2.918155	0.077175	1.877032
C	2.040358	-1.324499	-0.776609
C	3.229281	2.323912	-0.275234
C	4.149613	0.506206	-1.691804
C	0.462482	0.499509	1.708763
C	-0.276449	-2.080551	-1.334843
C	-0.563583	-3.333852	0.278797
H	4.846990	0.877569	1.189433
H	4.498787	-0.735500	0.615522
H	2.994830	0.815535	2.675808
H	2.954391	-0.903101	2.357272
H	2.818685	-1.850620	-0.228680
H	2.286988	-1.390182	-1.836414
H	2.662889	2.617121	0.611932
H	4.216901	2.779151	-0.188846
H	2.750713	2.777385	-1.145705
H	5.103941	1.036227	-1.679732
H	4.379369	-0.553740	-1.807960
H	3.607757	0.834722	-2.580987
H	0.843567	1.625688	-0.986298
H	-0.363963	-1.519611	-2.250322
H	-1.016049	-4.034738	0.962523
C	-0.870250	0.715955	1.105575
C	-3.433454	1.123782	0.097024
C	-1.855571	-0.258867	1.238669
C	-1.212522	1.915266	0.484264
C	-2.483635	2.124619	-0.028495
C	-3.132131	-0.068105	0.733909
H	-1.626444	-1.188192	1.742816
H	-0.486433	2.716617	0.413363
H	-2.726807	3.060679	-0.511720
H	-3.878715	-0.843211	0.838611
Cl	-5.027448	1.373090	-0.539893
H	0.470898	0.526556	2.796688

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	1.402426
O1	H28	0.962106
N2	C10	1.443973
N2	N3	1.335597
N2	C14	1.332490
N3	C15	1.308242
N4	C15	1.344989
N4	C14	1.311727
C5	C6	1.561475
C5	C7	1.534970
C5	C11	1.531145
C5	C12	1.522172
C6	C10	1.535156
C6	C8	1.515866
C7	C9	1.538897
C7	H17	1.092149
C7	H16	1.090609
C8	C9	1.510864
C8	C13	1.330283
C9	H19	1.092193
C9	H18	1.090458
C10	H21	1.090104
C10	H20	1.087576
C11	H22	1.092628
C11	H24	1.091964
C11	H23	1.090916
C12	H27	1.091869
C12	H25	1.091700
C12	H26	1.090764
C13	C31	1.478803
C13	H42	1.088294
C14	H29	1.077225
C15	H30	1.078632
C31	C34	1.393386
C31	C33	1.392426
C32	Cl41	1.734542
C32	C35	1.385491
C32	C36	1.384562
C33	C36	1.385921
C33	H37	1.081808
C34	C35	1.386535
C34	H38	1.083695
C35	H39	1.081132
C36	H40	1.081268

Solvation input


CPCM Dielectric	-0.02953800Eh
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	-1359.60921280	Eh
Nuclear Repulsion	2014.94151344	Eh
Electronic Energy	-3374.55072624	Eh
One Electron Energy	-5861.36343175	Eh
Two Electron Energy	2486.81270550	Eh
Potential Energy	-2714.62195597	Eh
Kinetic Energy	1355.01274317	Eh
Virial Ratio	2.00339220
Dispersion correction	-0.026287742	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	39.17657	-36.42183	2.75474
y	4.27848	-2.95122	1.32726
z	1.40352	-1.11602	0.28749
μ [Debye]			7.80661

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1359.6092128	Eh
Final Single Point Energy	-1359.63550054
CPCM Dielectric	-0.029538	Eh
Nuclear Repulsion	2014.94151344	Eh
Dispersion correction	-0.026287742	Eh

Report data

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