triadimenol_RR_CONF19_water

Title:	triadimenol_RR_CONF19_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/465988
Program:	Orca 5.0.2 - RELEASE
Author:	Alcamí, Manuel
Formula:	C14H19ClN3O2
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

39
triadimenol_RR_CONF19_water
Cl	-5.430362	1.143016	0.360397
O	2.546179	-1.051324	-1.688948
O	-0.085265	-0.925911	-0.877206
N	1.266443	0.688508	0.105447
N	1.814626	1.411635	-0.879083
N	1.265175	2.787937	0.718354
C	3.297443	-1.769854	0.564042
C	2.143624	-1.593738	-0.449981
C	0.967415	-0.744346	0.024883
C	3.994795	-0.463787	0.944105
C	2.756757	-2.452932	1.821517
C	4.328800	-2.705291	-0.078001
C	0.928547	1.554931	1.051161
C	-1.319696	-0.427195	-0.527861
C	1.816774	2.666389	-0.480955
C	-1.898353	-0.672560	0.709992
C	-2.000192	0.303133	-1.490186
C	-3.164882	-0.180608	0.984229
C	-3.273552	0.781215	-1.223983
C	-3.844203	0.540253	0.015692
H	1.708485	-2.592282	-0.594175
H	0.701083	-1.021212	1.045102
H	4.882923	-0.687549	1.537668
H	4.330108	0.097105	0.070084
H	3.371063	0.188833	1.556454
H	2.216578	-3.371099	1.580215
H	2.087672	-1.811182	2.396880
H	3.581628	-2.722697	2.482528
H	5.095325	-2.967485	0.652199
H	4.843794	-2.244985	-0.923532
H	3.871137	-3.635423	-0.422721
H	3.117472	-1.676232	-2.148693
H	0.450244	1.247612	1.968095
H	2.224012	3.462388	-1.083264
H	-1.391153	-1.255288	1.468014
H	-1.541906	0.492295	-2.452151
H	-3.615840	-0.373917	1.947855
H	-3.805433	1.345234	-1.977684
H	2.218660	0.954613	-1.696627

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

MOLECULAR INFO


Multiplicity	1
Charge	1

Bond distances

Atom1	Atom2	Distance
Cl1	C20	1.731486
O2	H32	0.963458
O2	C8	1.411135
O3	C9	1.398165
O3	C14	1.376437
N4	N5	1.338924
N4	C13	1.326363
N4	C9	1.465940
N5	C15	1.316403
N5	H39	1.020044
N6	C13	1.320751
N6	C15	1.325661
C7	C12	1.533284
C7	C11	1.529765
C7	C8	1.546143
C7	C10	1.528581
C8	C9	1.526575
C8	H21	1.098739
C9	H22	1.090153
C10	H24	1.091305
C10	H25	1.090837
C10	H23	1.091402
C11	H28	1.090927
C11	H27	1.091128
C11	H26	1.092269
C12	H29	1.090641
C12	H30	1.091798
C12	H31	1.092444
C13	H33	1.078882
C14	C17	1.386551
C14	C16	1.388282
C15	H34	1.078069
C16	H35	1.082322
C16	C18	1.386116
C17	C19	1.385955
C17	H36	1.082213
C18	H37	1.081345
C18	C20	1.385345
C19	H38	1.081240
C19	C20	1.385821

Solvation input


CPCM Dielectric	-0.11665939Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
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	-1319.76335137	Eh
Nuclear Repulsion	1761.75972083	Eh
Electronic Energy	-3081.52307220	Eh
One Electron Energy	-5281.67894220	Eh
Two Electron Energy	2200.15587001	Eh
Potential Energy	-2635.01540281	Eh
Kinetic Energy	1315.25205145	Eh
Virial Ratio	2.00342999

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	39.61606	-35.37006	4.24599
y	-17.00660	16.87947	-0.12713
z	4.61727	-5.05914	-0.44187
μ [Debye]			10.85555

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1319.76335137	Eh
Dispersion correction	-0.02153073	Eh
Final Single Point Energy	-1319.7848821	Eh
CPCM Dielectric	-0.11665939	Eh
Nuclear Repulsion	1761.75972083	Eh

Report data

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