triadimenol_RR_CONF28_gas

Title:	triadimenol_RR_CONF28_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/466002
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_CONF28_gas
Cl	-5.502370	0.610145	0.483528
O	2.576860	-0.811718	-1.793013
O	-0.021099	-0.901503	-0.937527
N	1.154217	0.807821	0.109683
N	0.971057	1.412955	1.290313
N	1.475824	2.863131	-0.249982
C	3.493396	-1.296674	0.395053
C	2.257814	-1.340216	-0.529626
C	0.982865	-0.657124	-0.018101
C	3.102719	-1.740841	1.806675
C	4.503394	-2.301596	-0.173099
C	4.167361	0.077990	0.457569
C	1.455184	1.668428	-0.835776
C	-1.305436	-0.548886	-0.567081
C	1.174973	2.668191	1.064312
C	-1.927473	-1.137094	0.522869
C	-1.973731	0.383859	-1.341307
C	-3.223208	-0.774353	0.849194
C	-3.274469	0.740509	-1.021398
C	-3.892754	0.166099	0.078725
H	1.969332	-2.398184	-0.605015
H	0.730827	-0.981111	0.994081
H	2.575802	-2.697983	1.804100
H	3.997091	-1.875594	2.414871
H	2.481212	-1.010381	2.329008
H	5.388831	-2.343874	0.461397
H	4.831422	-2.030456	-1.175834
H	4.087249	-3.310353	-0.213028
H	3.594054	0.814093	1.023418
H	4.388180	0.476011	-0.532970
H	5.121325	-0.014229	0.977764
H	2.131951	-1.319353	-2.476865
H	1.662373	1.446962	-1.868556
H	1.111490	3.453461	1.799323
H	-1.426365	-1.895033	1.112054
H	-1.497078	0.808933	-2.215531
H	-3.716694	-1.234051	1.693927
H	-3.806504	1.457750	-1.630520
H	1.681196	3.742052	-0.704475

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	1.718111
O2	H32	0.960880
O2	C8	1.406146
O3	C9	1.383116
O3	C14	1.382422
N4	N5	1.339262
N4	C13	1.313438
N4	C9	1.480457
N5	C15	1.291617
N6	H39	1.010566
N6	C13	1.330750
N6	C15	1.362307
C7	C12	1.532266
C7	C11	1.533871
C7	C10	1.530552
C7	C8	1.543888
C8	H21	1.099182
C8	C9	1.534199
C9	H22	1.092247
C10	H24	1.089937
C10	H23	1.092597
C10	H25	1.092096
C11	H26	1.090124
C11	H28	1.091953
C11	H27	1.089310
C12	H31	1.090484
C12	H29	1.091198
C12	H30	1.090114
C13	H33	1.076387
C14	C17	1.384217
C14	C16	1.385969
C15	H34	1.077460
C16	H35	1.082922
C16	C18	1.384557
C17	H36	1.082660
C17	C19	1.386167
C18	H37	1.080937
C18	C20	1.387935
C19	H38	1.080984
C19	C20	1.386540

Total SCF energy

	Value	Units
Total Energy	-1319.67858177	Eh
Nuclear Repulsion	1762.63479396	Eh
Electronic Energy	-3082.31337572	Eh
One Electron Energy	-5285.50162582	Eh
Two Electron Energy	2203.18825010	Eh
Potential Energy	-2634.99208901	Eh
Kinetic Energy	1315.31350724	Eh
Virial Ratio	2.00331866

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	40.65551	-38.02776	2.62775
y	-9.58348	11.93264	2.34916
z	2.24907	-2.75369	-0.50462
μ [Debye]			9.05046

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1319.67858177	Eh
Dispersion correction	-0.02154119	Eh
Final Single Point Energy	-1319.70012296	Eh
Nuclear Repulsion	1762.63479396	Eh

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