triadimenol_RR_CONF44_water

Title:	triadimenol_RR_CONF44_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/205724
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_CONF44_water
Cl	-5.356452	-0.819742	0.578645
O	3.481710	0.870947	0.436734
O	0.397288	-0.595941	-0.499498
N	1.082638	1.621779	-0.468033
N	1.104985	1.829258	-1.786368
N	0.924589	3.774962	-0.679771
C	3.067223	-1.548971	0.496928
C	2.715014	-0.172366	-0.124642
C	1.273791	0.302206	0.099426
C	4.594424	-1.694014	0.454140
C	2.600019	-1.653612	1.947630
C	2.479203	-2.700400	-0.323754
C	0.985958	2.785014	0.174657
C	-0.927590	-0.573960	-0.195834
C	1.001248	3.129535	-1.859965
C	-1.514545	0.260959	0.746774
C	-1.713255	-1.483151	-0.899226
C	-2.881066	0.180538	0.983406
C	-3.072651	-1.562613	-0.662711
C	-3.652107	-0.726198	0.280717
H	2.887448	-0.237902	-1.208100
H	1.092477	0.405629	1.175131
H	4.989589	-1.538962	-0.553600
H	5.102514	-1.004028	1.128909
H	4.879850	-2.702203	0.758526
H	2.970776	-2.577172	2.396168
H	1.511663	-1.678117	2.036155
H	2.970356	-0.826980	2.556775
H	1.397310	-2.778462	-0.242889
H	2.895922	-3.647286	0.024997
H	2.730970	-2.607765	-1.382870
H	4.360691	0.847389	0.047481
H	0.964155	2.864262	1.250241
H	0.976123	3.639085	-2.810163
H	-0.950349	0.983650	1.318378
H	-1.256796	-2.132806	-1.634606
H	-3.328254	0.834423	1.719211
H	-3.671501	-2.274702	-1.213391

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	1.732716
O2	C8	1.411194
O2	H32	0.961603
O3	C9	1.390552
O3	C14	1.359410
N4	C9	1.449076
N4	N5	1.334749
N4	C13	1.332484
N5	C15	1.306483
N6	C15	1.347335
N6	C13	1.309126
C7	C8	1.550949
C7	C10	1.534670
C7	C12	1.531364
C7	C11	1.527667
C8	C9	1.533802
C8	H21	1.099049
C9	H22	1.095770
C10	H23	1.093497
C10	H25	1.091130
C10	H24	1.090665
C11	H27	1.092225
C11	H26	1.091609
C11	H28	1.091571
C12	H31	1.092563
C12	H30	1.091730
C12	H29	1.087716
C13	H33	1.078720
C14	C17	1.392357
C14	C16	1.389286
C15	H34	1.078494
C16	C18	1.389187
C16	H35	1.080431
C17	C19	1.382104
C17	H36	1.082215
C18	C20	1.382189
C18	H37	1.081181
C19	C20	1.387593
C19	H38	1.081176

Solvation input


CPCM Dielectric	-0.03276751Eh
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	-1319.31975151	Eh
Nuclear Repulsion	1728.13600681	Eh
Electronic Energy	-3047.45575832	Eh
One Electron Energy	-5236.93869881	Eh
Two Electron Energy	2189.48294049	Eh
Potential Energy	-2634.28958465	Eh
Kinetic Energy	1314.96983314	Eh
Virial Ratio	2.00330800
Dispersion correction	-0.020033735	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	35.58148	-34.03770	1.54379
y	-12.20900	10.91262	-1.29638
z	4.38613	-3.57315	0.81298
μ [Debye]			5.52501

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1319.31975151	Eh
Final Single Point Energy	-1319.33978525
CPCM Dielectric	-0.03276751	Eh
Nuclear Repulsion	1728.13600681	Eh
Dispersion correction	-0.020033735	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License