triadimenol_RS_CONF32_gas

Title:	triadimenol_RS_CONF32_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/433018
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_RS_CONF32_gas
Cl	-5.410289	-0.620781	0.287516
O	3.104717	0.019774	-1.243948
O	0.382585	-0.441588	-0.561408
N	1.182840	1.644135	0.060968
N	1.324014	2.502356	1.075242
N	1.133416	3.604849	-0.866489
C	2.955690	-1.767252	0.372072
C	2.692405	-0.276627	0.064670
C	1.255795	0.212364	0.294390
C	2.353718	-2.133803	1.730249
C	2.413870	-2.712953	-0.702884
C	4.477337	-1.944078	0.448367
C	1.075353	2.316582	-1.095712
C	-0.953044	-0.417706	-0.303759
C	1.289935	3.665939	0.471336
C	-1.733823	-1.225426	-1.124786
C	-1.555135	0.336788	0.695762
C	-3.102027	-1.288623	-0.945942
C	-2.930563	0.267105	0.874294
C	-3.699477	-0.541916	0.059339
H	3.279120	0.293574	0.801924
H	0.990858	0.071765	1.347374
H	2.671232	-1.447816	2.519799
H	1.262581	-2.150961	1.713977
H	2.678051	-3.132754	2.024914
H	1.326930	-2.730018	-0.739272
H	2.747333	-3.729842	-0.487424
H	2.783120	-2.451043	-1.693363
H	4.728644	-2.980866	0.677072
H	4.916431	-1.322131	1.232196
H	4.958595	-1.689451	-0.495536
H	3.550599	0.868410	-1.256584
H	0.940019	1.839695	-2.053148
H	1.371603	4.592315	1.017852
H	-1.259314	-1.806770	-1.904433
H	-0.991322	0.998970	1.338575
H	-3.702628	-1.919810	-1.585946
H	-3.396527	0.856513	1.651538

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	1.727762
O2	C8	1.403687
O2	H32	0.958725
O3	C14	1.360462
O3	C9	1.386557
N4	C9	1.452507
N4	C13	1.342254
N4	N5	1.336123
N5	C15	1.311407
N6	C15	1.348334
N6	C13	1.309789
C7	C12	1.533785
C7	C10	1.530155
C7	C11	1.530833
C7	C8	1.544596
C8	H21	1.101321
C8	C9	1.534839
C9	H22	1.094868
C10	H25	1.090836
C10	H23	1.093061
C10	H24	1.091393
C11	H27	1.091643
C11	H26	1.087683
C11	H28	1.089032
C12	H31	1.089677
C12	H29	1.091050
C12	H30	1.092707
C13	H33	1.078156
C14	C16	1.391443
C14	C17	1.389538
C15	H34	1.078667
C16	H35	1.082113
C16	C18	1.381290
C17	H36	1.081471
C17	C19	1.388716
C18	H37	1.081075
C18	C20	1.387483
C19	H38	1.081033
C19	C20	1.381990

Total SCF energy

	Value	Units
Total Energy	-1319.30321581	Eh
Nuclear Repulsion	1730.94165186	Eh
Electronic Energy	-3050.24486767	Eh
One Electron Energy	-5241.99477540	Eh
Two Electron Energy	2191.74990773	Eh
Potential Energy	-2634.26587515	Eh
Kinetic Energy	1314.96265934	Eh
Virial Ratio	2.00330090
Dispersion correction	-0.020299440	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	34.47916	-33.57665	0.90252
y	-13.86860	13.17116	-0.69744
z	3.48187	-3.14849	0.33338
μ [Debye]			3.02046

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1319.30321581	Eh
Final Single Point Energy	-1319.32351525
Nuclear Repulsion	1730.94165186	Eh
Dispersion correction	-0.020299440	Eh

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