triadimenol_RR_CONF18_water

Title:	triadimenol_RR_CONF18_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/465987
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_CONF18_water
Cl	-5.414361	1.225931	0.336137
O	2.526674	-0.698179	-1.814606
O	-0.075294	-0.757246	-1.061828
N	1.213154	0.554242	0.363735
N	1.766162	1.515374	-0.385218
N	1.218179	2.406842	1.526350
C	3.298134	-1.854538	0.238109
C	2.139176	-1.502448	-0.723005
C	0.935207	-0.808365	-0.096151
C	4.056771	-0.638376	0.771479
C	2.756024	-2.678921	1.407439
C	4.279742	-2.730885	-0.549571
C	0.880112	1.129635	1.511537
C	-1.313116	-0.299584	-0.672621
C	1.768525	2.615895	0.338534
C	-1.918952	0.643049	-1.490060
C	-1.965688	-0.773048	0.457538
C	-3.187960	1.109721	-1.186975
C	-3.228958	-0.295633	0.771474
C	-3.831387	0.640617	-0.052838
H	1.732178	-2.461415	-1.074086
H	0.632031	-1.342072	0.804850
H	4.402903	0.018272	-0.027857
H	3.475594	-0.046217	1.480034
H	4.943464	-0.977274	1.310157
H	2.145334	-2.086431	2.091334
H	3.584041	-3.083338	1.991304
H	2.155383	-3.523577	1.061786
H	3.782163	-3.601315	-0.983517
H	5.065999	-3.096631	0.112201
H	4.776731	-2.187548	-1.356339
H	3.152811	-1.176857	-2.368951
H	0.401144	0.583023	2.308790
H	2.177180	3.544116	-0.026770
H	-1.404654	1.008382	-2.369342
H	-1.516328	-1.518036	1.101031
H	-3.660388	1.839539	-1.829895
H	-3.734945	-0.664448	1.653027
H	2.154319	1.311941	-1.305241

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	1.731964
O2	C8	1.410176
O2	H32	0.963576
O3	C9	1.398663
O3	C14	1.375914
N4	N5	1.338104
N4	C13	1.326440
N4	C9	1.464735
N5	H39	1.019065
N5	C15	1.317182
N6	C13	1.321275
N6	C15	1.325704
C7	C8	1.546251
C7	C11	1.529975
C7	C12	1.533616
C7	C10	1.529400
C8	C9	1.524545
C8	H21	1.099328
C9	H22	1.090212
C10	H25	1.091444
C10	H24	1.091086
C10	H23	1.090840
C11	H27	1.090900
C11	H26	1.091650
C11	H28	1.092561
C12	H31	1.092286
C12	H29	1.092494
C12	H30	1.090831
C13	H33	1.078799
C14	C17	1.388264
C14	C16	1.387011
C15	H34	1.077980
C16	H35	1.082177
C16	C18	1.385650
C17	H36	1.082134
C17	C19	1.386482
C18	C20	1.385757
C18	H37	1.081281
C19	H38	1.081288
C19	C20	1.385271

Solvation input


CPCM Dielectric	-0.11780558Eh
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	-1319.76318420	Eh
Nuclear Repulsion	1764.59098455	Eh
Electronic Energy	-3084.35416875	Eh
One Electron Energy	-5287.29112841	Eh
Two Electron Energy	2202.93695967	Eh
Potential Energy	-2635.00606302	Eh
Kinetic Energy	1315.24287882	Eh
Virial Ratio	2.00343686

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	39.65913	-35.45642	4.20271
y	-18.01751	17.90879	-0.10871
z	2.02411	-2.19395	-0.16984
μ [Debye]			10.69473

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1319.7631842	Eh
Dispersion correction	-0.02170566	Eh
Final Single Point Energy	-1319.78488985	Eh
CPCM Dielectric	-0.11780558	Eh
Nuclear Repulsion	1764.59098455	Eh

Report data

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