triadimenol_RR_CONF14_water

Title:	triadimenol_RR_CONF14_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/465986
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_CONF14_water
Cl	-5.417294	1.045700	0.497880
O	2.664262	-0.743381	-1.827995
O	-0.051355	-0.654111	-1.143269
N	1.241596	0.615795	0.309594
N	1.879928	1.527223	-0.434050
N	1.274342	2.497397	1.420494
C	3.271652	-1.808332	0.260031
C	2.141510	-1.469846	-0.735608
C	0.929589	-0.738606	-0.148810
C	4.098615	-0.597601	0.702832
C	2.681473	-2.494047	1.493400
C	4.203099	-2.802560	-0.442552
C	0.871119	1.237799	1.419478
C	-1.302570	-0.255086	-0.720355
C	1.901616	2.645646	0.261798
C	-1.809750	0.943055	-1.196015
C	-2.048278	-1.050617	0.137616
C	-3.083860	1.346288	-0.824051
C	-3.316668	-0.645369	0.519183
C	-3.826430	0.548842	0.031814
H	1.729072	-2.428928	-1.073400
H	0.565943	-1.254598	0.741336
H	3.547194	0.091293	1.344386
H	4.947938	-0.948153	1.292040
H	4.508009	-0.036278	-0.137659
H	3.485068	-2.901889	2.108209
H	2.023508	-3.322775	1.221975
H	2.117341	-1.806372	2.126029
H	4.683523	-2.372282	-1.321620
H	3.662858	-3.697967	-0.757740
H	4.993640	-3.118417	0.239789
H	2.131869	-0.917878	-2.612428
H	0.317404	0.743060	2.201843
H	2.376927	3.544459	-0.096216
H	-1.221705	1.558008	-1.864850
H	-1.654840	-1.990258	0.504489
H	-3.485679	2.277515	-1.198986
H	-3.902095	-1.264473	1.184934
H	2.320085	1.251868	-1.312848

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	1.730588
O2	C8	1.412208
O2	H32	0.963964
O3	C9	1.399407
O3	C14	1.379716
N4	N5	1.338348
N4	C13	1.325136
N4	C9	1.463518
N5	H39	1.020708
N5	C15	1.317401
N6	C13	1.322565
N6	C15	1.325906
C7	C8	1.543726
C7	C11	1.529613
C7	C12	1.532875
C7	C10	1.531604
C8	C9	1.532252
C8	H21	1.097291
C9	H22	1.091259
C10	H24	1.091514
C10	H23	1.090977
C10	H25	1.090464
C11	H26	1.090913
C11	H28	1.091495
C11	H27	1.092419
C12	H29	1.090278
C12	H30	1.092226
C12	H31	1.091013
C13	H33	1.078639
C14	C17	1.387467
C14	C16	1.385289
C15	H34	1.077942
C16	H35	1.082268
C16	C18	1.387195
C17	H36	1.082735
C17	C19	1.385147
C18	C20	1.385581
C18	H37	1.081304
C19	C20	1.386912
C19	H38	1.081314

Solvation input


CPCM Dielectric	-0.11761334Eh
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	-1319.76480992	Eh
Nuclear Repulsion	1766.04240351	Eh
Electronic Energy	-3085.80721343	Eh
One Electron Energy	-5289.78640261	Eh
Two Electron Energy	2203.97918917	Eh
Potential Energy	-2635.00843649	Eh
Kinetic Energy	1315.24362657	Eh
Virial Ratio	2.00343753

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	38.35765	-35.14354	3.21411
y	-17.03613	17.22362	0.18749
z	1.72463	-2.18956	-0.46493
μ [Debye]			8.26839

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1319.76480992	Eh
Dispersion correction	-0.0219743	Eh
Final Single Point Energy	-1319.78678422	Eh
CPCM Dielectric	-0.11761334	Eh
Nuclear Repulsion	1766.04240351	Eh

Report data

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