triadimenol_RR_CONF22_water

Title:	triadimenol_RR_CONF22_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/205733
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_CONF22_water
Cl	-5.372566	-0.862803	0.668205
O	3.555509	0.806567	0.166004
O	0.340837	-0.566611	-0.592341
N	1.080385	1.630526	-0.495244
N	0.960384	2.703250	0.291735
N	0.962148	3.307121	-1.868216
C	3.056000	-1.504101	0.565502
C	2.670374	-0.223371	-0.208936
C	1.237969	0.290114	0.044646
C	4.512596	-1.830723	0.215069
C	2.936124	-1.308968	2.077968
C	2.201539	-2.702601	0.143457
C	1.087859	2.005911	-1.776978
C	-0.974309	-0.566509	-0.244431
C	0.890462	3.678912	-0.575195
C	-1.750165	-1.551848	-0.848825
C	-1.558724	0.326331	0.645330
C	-3.100745	-1.646107	-0.570152
C	-2.915851	0.228820	0.925628
C	-3.678816	-0.751402	0.319091
H	2.759215	-0.442373	-1.282579
H	1.047233	0.376524	1.118075
H	4.647003	-1.945616	-0.863505
H	5.207336	-1.066043	0.559577
H	4.805391	-2.773354	0.681195
H	3.298632	-2.199347	2.595381
H	1.903291	-1.160450	2.400644
H	3.524638	-0.463882	2.436957
H	1.171490	-2.642311	0.491079
H	2.626551	-3.613418	0.569563
H	2.184780	-2.829776	-0.940791
H	3.697120	1.392022	-0.583442
H	1.175346	1.316711	-2.602075
H	0.779167	4.704758	-0.262175
H	-1.293752	-2.247824	-1.540414
H	-0.998467	1.113194	1.130314
H	-3.693220	-2.416494	-1.043844
H	-3.363289	0.928807	1.617488

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	1.732940
O2	C8	1.408835
O2	H32	0.961499
O3	C9	1.394481
O3	C14	1.360386
N4	C9	1.453622
N4	N5	1.335842
N4	C13	1.335594
N5	C15	1.307047
N6	C15	1.347320
N6	C13	1.310448
C7	C8	1.545552
C7	C10	1.533348
C7	C12	1.531218
C7	C11	1.529706
C8	C9	1.542645
C8	H21	1.099347
C9	H22	1.093662
C10	H23	1.092972
C10	H25	1.091584
C10	H24	1.089075
C11	H27	1.092209
C11	H26	1.091743
C11	H28	1.090593
C12	H31	1.091810
C12	H30	1.091691
C12	H29	1.088796
C13	H33	1.078627
C14	C16	1.392170
C14	C17	1.389381
C15	H34	1.078299
C16	C18	1.382248
C16	H35	1.082123
C17	C19	1.389197
C17	H36	1.080856
C18	C20	1.387594
C18	H37	1.081160
C19	C20	1.382331
C19	H38	1.081135

Solvation input


CPCM Dielectric	-0.03026477Eh
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	-1319.31894267	Eh
Nuclear Repulsion	1726.11738176	Eh
Electronic Energy	-3045.43632443	Eh
One Electron Energy	-5232.37841974	Eh
Two Electron Energy	2186.94209531	Eh
Potential Energy	-2634.27278031	Eh
Kinetic Energy	1314.95383765	Eh
Virial Ratio	2.00331959
Dispersion correction	-0.020247908	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	34.99066	-34.00745	0.98321
y	-11.87353	10.60643	-1.26711
z	3.24123	-3.76118	-0.51994
μ [Debye]			4.28548

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1319.31894267	Eh
Final Single Point Energy	-1319.33919057
CPCM Dielectric	-0.03026477	Eh
Nuclear Repulsion	1726.11738176	Eh
Dispersion correction	-0.020247908	Eh

Report data

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