triadimefon_CONF4_gas

Title:	triadimefon_CONF4_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/466991
Program:	Orca 5.0.2 - RELEASE
Author:	Alcamí, Manuel
Formula:	C14H17ClN3O2
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

37
triadimefon_CONF4_gas
Cl	5.520093	-0.042201	-0.369053
O	-0.314132	-0.362726	-0.796389
O	-3.260206	-0.123350	-0.835875
N	-1.393588	1.410573	0.237288
N	-1.555030	2.087039	1.382538
N	-1.976096	3.353419	-0.337675
C	-2.764650	-2.100455	0.461114
C	-2.510196	-0.732737	-0.125787
C	-1.160842	-0.038039	0.230396
C	-3.922970	-2.770225	-0.273417
C	-1.513730	-2.983170	0.388323
C	-3.147463	-1.864523	1.934611
C	1.052647	-0.253449	-0.619424
C	-1.661811	2.151599	-0.813589
C	1.824985	-0.835833	-1.612771
C	1.646794	0.395382	0.450187
C	-1.906409	3.275786	1.021623
C	3.203152	-0.768976	-1.537234
C	3.032553	0.453841	0.524550
C	3.807194	-0.123699	-0.465674
H	-0.790500	-0.291411	1.228063
H	-4.124205	-3.741099	0.178846
H	-4.838773	-2.184085	-0.221321
H	-3.690753	-2.938009	-1.324762
H	-0.667874	-2.590398	0.955202
H	-1.188712	-3.149321	-0.638125
H	-1.747556	-3.956608	0.818793
H	-2.353821	-1.388427	2.513535
H	-3.346843	-2.827092	2.405796
H	-4.049561	-1.259970	2.026872
H	-1.616339	1.857229	-1.848930
H	1.349300	-1.344613	-2.440771
H	1.078068	0.864803	1.242588
H	-2.110780	4.095814	1.690067
H	3.807709	-1.224867	-2.308702
H	3.502210	0.954146	1.359614
H	-2.224108	4.163081	-0.889621

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	1.717557
O2	C13	1.382513
O2	C9	1.369900
O3	C8	1.199205
N4	N5	1.339876
N4	C9	1.467207
N4	C14	1.313547
N5	C17	1.291064
N6	C17	1.363295
N6	C14	1.330278
N6	H37	1.010795
C7	C12	1.540585
C7	C10	1.526379
C7	C8	1.509918
C7	C11	1.532738
C8	C9	1.558919
C9	H21	1.093933
C10	H24	1.089680
C10	H23	1.088563
C10	H22	1.089786
C11	H26	1.089421
C11	H25	1.091373
C11	H27	1.089753
C12	H30	1.089852
C12	H28	1.091645
C12	H29	1.090095
C13	C16	1.384940
C13	C15	1.386512
C14	H31	1.077336
C15	C18	1.381854
C15	H32	1.081997
C16	C19	1.388984
C16	H33	1.082453
C17	H34	1.077511
C18	H35	1.080967
C18	C20	1.389061
C19	H36	1.080840
C19	C20	1.383533

Total SCF energy

	Value	Units
Total Energy	-1318.46295981	Eh
Nuclear Repulsion	1701.07726512	Eh
Electronic Energy	-3019.54022493	Eh
One Electron Energy	-5160.87186880	Eh
Two Electron Energy	2141.33164387	Eh
Potential Energy	-2632.63814398	Eh
Kinetic Energy	1314.17518417	Eh
Virial Ratio	2.00326271

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-28.98186	26.22132	-2.76054
y	-13.80987	16.78213	2.97226
z	6.01087	-5.90865	0.10222
μ [Debye]			10.31399

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1318.46295981	Eh
Dispersion correction	-0.01881052	Eh
Final Single Point Energy	-1318.48177033	Eh
Nuclear Repulsion	1701.07726512	Eh

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