triadimenol_RR_CONF13_water

Title:	triadimenol_RR_CONF13_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/465985
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_CONF13_water
Cl	-5.390575	1.136533	0.478929
O	2.594154	-0.631610	-1.805431
O	-0.057472	-0.647732	-1.175501
N	1.210011	0.595385	0.323888
N	1.846847	1.539938	-0.378835
N	1.130211	2.461957	1.460732
C	3.225693	-1.877713	0.245650
C	2.129612	-1.461242	-0.762139
C	0.915823	-0.751212	-0.174042
C	3.954025	-0.702446	0.898756
C	2.604216	-2.762022	1.328575
C	4.251198	-2.715080	-0.527720
C	0.771748	1.190440	1.425044
C	-1.302442	-0.232473	-0.753067
C	1.801062	2.647253	0.332514
C	-1.760357	1.009200	-1.162561
C	-2.088904	-1.051347	0.043968
C	-3.025702	1.434290	-0.786226
C	-3.350384	-0.626757	0.428104
C	-3.809136	0.612245	0.007270
H	1.718371	-2.395745	-1.169010
H	0.547837	-1.291662	0.699873
H	4.799620	-1.081381	1.475502
H	4.358640	-0.003770	0.165053
H	3.328325	-0.147503	1.599204
H	2.012390	-3.572967	0.897884
H	1.962342	-2.200716	2.010212
H	3.389664	-3.215692	1.934404
H	4.811977	-2.127236	-1.257585
H	3.778586	-3.547623	-1.053698
H	4.984139	-3.134267	0.162644
H	3.282853	-1.084307	-2.304899
H	0.203140	0.662953	2.174845
H	2.262766	3.563801	0.002535
H	-1.140178	1.642049	-1.784138
H	-1.731252	-2.023285	0.360150
H	-3.387599	2.400535	-1.109282
H	-3.968051	-1.264653	1.045125
H	2.331664	1.300966	-1.244140

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	1.731557
O2	C8	1.411576
O2	H32	0.963696
O3	C9	1.400333
O3	C14	1.378710
N4	C13	1.326163
N4	C9	1.465539
N4	N5	1.338492
N5	C15	1.316913
N5	H39	1.020249
N6	C15	1.325614
N6	C13	1.321562
C7	C8	1.546118
C7	C11	1.530020
C7	C12	1.533279
C7	C10	1.529139
C8	C9	1.524232
C8	H21	1.099072
C9	H22	1.091434
C10	H24	1.090954
C10	H25	1.090912
C10	H23	1.091448
C11	H28	1.090768
C11	H27	1.091648
C11	H26	1.092421
C12	H29	1.092125
C12	H30	1.092311
C12	H31	1.090652
C13	H33	1.078777
C14	C17	1.387207
C14	C16	1.385324
C15	H34	1.078015
C16	H35	1.082348
C16	C18	1.386877
C17	H36	1.082843
C17	C19	1.385341
C18	C20	1.385338
C18	H37	1.081186
C19	H38	1.081267
C19	C20	1.386608

Solvation input


CPCM Dielectric	-0.11645440Eh
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	-1319.76345922	Eh
Nuclear Repulsion	1768.74052654	Eh
Electronic Energy	-3088.50398576	Eh
One Electron Energy	-5295.56583280	Eh
Two Electron Energy	2207.06184705	Eh
Potential Energy	-2635.02404533	Eh
Kinetic Energy	1315.26058611	Eh
Virial Ratio	2.00342356

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	39.11367	-34.86530	4.24837
y	-18.12672	18.02779	-0.09893
z	1.86811	-2.03164	-0.16353
μ [Debye]			10.80942

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1319.76345922	Eh
Dispersion correction	-0.02195672	Eh
Final Single Point Energy	-1319.78541594	Eh
CPCM Dielectric	-0.1164544	Eh
Nuclear Repulsion	1768.74052654	Eh

Report data

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