triticonazole_E_CONF11_water

Title:	triticonazole_E_CONF11_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/205630
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_CONF11_water
O	0.966482	0.696953	-1.227984
N	0.845550	-2.107007	-0.584057
N	0.739684	-2.940505	0.454131
N	-1.123409	-3.005257	-0.793537
C	3.312453	0.828852	-0.409204
C	1.915778	0.133304	-0.363374
C	4.011521	0.236719	0.824482
C	1.600141	0.188874	1.116946
C	2.897896	-0.025416	1.856583
C	2.039168	-1.328248	-0.817247
C	3.129267	2.337330	-0.220433
C	4.086086	0.588237	-1.697926
C	0.444792	0.439423	1.725840
C	-0.273753	-2.147290	-1.306346
C	-0.453334	-3.450203	0.285122
H	4.777680	0.912360	1.206679
H	4.524197	-0.691748	0.564758
H	2.966577	0.638147	2.718790
H	2.955292	-1.044933	2.244724
H	2.854327	-1.840452	-0.311414
H	2.252459	-1.358477	-1.885882
H	2.570936	2.588227	0.684779
H	4.104704	2.819023	-0.138059
H	2.621835	2.801481	-1.068926
H	5.029790	1.136679	-1.675738
H	4.334730	-0.462423	-1.852372
H	3.530190	0.935789	-2.571032
H	0.755032	1.590198	-0.939753
H	-0.418654	-1.563984	-2.200690
H	-0.853281	-4.184604	0.966770
C	-0.880518	0.700529	1.122371
C	-3.414135	1.190313	0.078700
C	-1.869739	-0.278193	1.159431
C	-1.203440	1.943682	0.581528
C	-2.459591	2.194218	0.050307
C	-3.132582	-0.045689	0.637200
H	-1.652980	-1.243141	1.598558
H	-0.470110	2.741939	0.583337
H	-2.687089	3.162365	-0.374336
H	-3.883564	-0.823287	0.665274
Cl	-4.987511	1.488795	-0.586988
H	0.455454	0.443505	2.814020

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	1.402289
O1	H28	0.962120
N2	C10	1.444149
N2	N3	1.335575
N2	C14	1.332728
N3	C15	1.308300
N4	C15	1.345542
N4	C14	1.311867
C5	C6	1.560958
C5	C7	1.536652
C5	C11	1.531241
C5	C12	1.522238
C6	C10	1.535370
C6	C8	1.514616
C7	C9	1.540814
C7	H17	1.091945
C7	H16	1.090672
C8	C9	1.509023
C8	C13	1.329796
C9	H19	1.092411
C9	H18	1.090153
C10	H21	1.090132
C10	H20	1.087522
C11	H22	1.092745
C11	H24	1.092183
C11	H23	1.091005
C12	H27	1.091846
C12	H25	1.091723
C12	H26	1.090671
C13	C31	1.479459
C13	H42	1.088240
C14	H29	1.077540
C15	H30	1.078863
C31	C34	1.393635
C31	C33	1.392059
C32	Cl41	1.734285
C32	C35	1.385563
C32	C36	1.385242
C33	C36	1.386202
C33	H37	1.082101
C34	C35	1.386679
C34	H38	1.083970
C35	H39	1.081381
C36	H40	1.081398

Solvation input


CPCM Dielectric	-0.02893004Eh
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	-1359.60929364	Eh
Nuclear Repulsion	2014.08111520	Eh
Electronic Energy	-3373.69040884	Eh
One Electron Energy	-5859.57082006	Eh
Two Electron Energy	2485.88041122	Eh
Potential Energy	-2714.61607847	Eh
Kinetic Energy	1355.00678484	Eh
Virial Ratio	2.00339667
Dispersion correction	-0.026293990	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	38.59669	-35.92843	2.66826
y	4.12654	-2.77110	1.35545
z	1.55558	-1.27538	0.28020
μ [Debye]			7.64037

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1359.60929364	Eh
Final Single Point Energy	-1359.63558763
CPCM Dielectric	-0.02893004	Eh
Nuclear Repulsion	2014.0811152	Eh
Dispersion correction	-0.026293990	Eh

Report data

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