triadimenol_RR_CONF95_gas

Title:	triadimenol_RR_CONF95_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/433048
Program:	Orca 4.2.1 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C14H18ClN3O2
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

38
triadimenol_RR_CONF95_gas
Cl	-5.460967	0.240204	0.628000
O	2.718273	-0.932367	-1.692084
O	0.070864	-1.058987	-0.796456
N	1.047136	0.943194	-0.086870
N	1.492192	1.561127	-1.187420
N	0.689851	3.057908	0.269524
C	3.580192	-0.820540	0.609402
C	2.400602	-1.137203	-0.351115
C	1.056205	-0.498304	0.029734
C	4.712580	-1.785163	0.238529
C	4.111729	0.609543	0.487674
C	3.174482	-1.088486	2.060869
C	0.558894	1.855754	0.766401
C	-1.216549	-0.750079	-0.458242
C	1.265489	2.825483	-0.926943
C	-1.877241	-1.493762	0.510250
C	-1.867516	0.297539	-1.094307
C	-3.187332	-1.192284	0.845251
C	-3.177675	0.602566	-0.761770
C	-3.829555	-0.141122	0.209409
H	2.214208	-2.213921	-0.242115
H	0.836001	-0.707200	1.082538
H	5.037776	-1.643436	-0.791155
H	5.574922	-1.627630	0.888747
H	4.404153	-2.827264	0.349753
H	5.025133	0.708385	1.076956
H	3.416208	1.361071	0.861297
H	4.367977	0.863527	-0.540740
H	2.478085	-0.341842	2.448941
H	4.050862	-1.060502	2.709925
H	2.717066	-2.074107	2.181903
H	2.562312	-0.004923	-1.916334
H	0.124825	1.597989	1.720425
H	1.525473	3.606088	-1.624329
H	-1.375587	-2.325751	0.988598
H	-1.352547	0.867516	-1.856883
H	-3.707019	-1.775821	1.592503
H	-3.687234	1.418402	-1.255244

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
Cl1	C20	1.726885
O2	H32	0.966832
O2	C8	1.393223
O3	C9	1.402802
O3	C14	1.366472
N4	N5	1.338330
N4	C13	1.341349
N4	C9	1.446235
N5	C15	1.310663
N6	C13	1.307368
N6	C15	1.347929
C7	C11	1.530518
C7	C12	1.530736
C7	C10	1.533084
C7	C8	1.553802
C8	H21	1.098155
C8	C9	1.536438
C9	H22	1.095684
C10	H25	1.092462
C10	H23	1.089077
C10	H24	1.091437
C11	H28	1.089865
C11	H27	1.090017
C11	H26	1.091481
C12	H30	1.090916
C12	H31	1.093310
C12	H29	1.092266
C13	H33	1.079361
C14	C16	1.388364
C14	C17	1.387746
C15	H34	1.078556
C16	H35	1.082903
C16	C18	1.385443
C17	C19	1.385691
C17	H36	1.082400
C18	H37	1.081192
C18	C20	1.386249
C19	H38	1.081090
C19	C20	1.386076

Total SCF energy

	Value	Units
Total Energy	-1319.30253813	Eh
Nuclear Repulsion	1747.60684283	Eh
Electronic Energy	-3066.90938096	Eh
One Electron Energy	-5275.26370766	Eh
Two Electron Energy	2208.35432670	Eh
Potential Energy	-2634.26761300	Eh
Kinetic Energy	1314.96507487	Eh
Virial Ratio	2.00329854
Dispersion correction	-0.021379143	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	39.52591	-39.23330	0.29261
y	-6.94700	6.65401	-0.29299
z	6.20340	-5.28942	0.91398
μ [Debye]			2.55045

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1319.30253813	Eh
Final Single Point Energy	-1319.32391727
Nuclear Repulsion	1747.60684283	Eh
Dispersion correction	-0.021379143	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License