triadimenol_RR_CONF12_gas

Title:	triadimenol_RR_CONF12_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/465997
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_CONF12_gas
Cl	-5.465322	0.559059	0.446794
O	2.779009	-0.189078	-1.657385
O	0.039464	-0.757887	-1.072795
N	1.116486	0.888636	0.155061
N	0.891074	1.347347	1.394177
N	1.164985	2.994065	0.000673
C	3.428890	-1.478393	0.343274
C	2.346070	-1.121807	-0.697608
C	1.035244	-0.565015	-0.133619
C	3.869205	-0.278796	1.182667
C	2.907647	-2.589931	1.257678
C	4.639252	-2.021122	-0.426572
C	1.272375	1.870668	-0.703605
C	-1.249986	-0.460198	-0.679075
C	0.930371	2.633482	1.293979
C	-1.855508	-1.116682	0.381425
C	-1.942593	0.496764	-1.401830
C	-3.157431	-0.798858	0.729980
C	-3.248732	0.809345	-1.059292
C	-3.849417	0.167177	0.012686
H	2.045835	-2.064451	-1.177776
H	0.803938	-1.005528	0.838905
H	4.729590	-0.551523	1.794667
H	4.176200	0.564579	0.561845
H	3.095890	0.056028	1.875543
H	2.093509	-2.264672	1.908511
H	3.703754	-2.936936	1.916163
H	2.560510	-3.456513	0.691042
H	4.367467	-2.846656	-1.089308
H	5.384343	-2.407123	0.268841
H	5.140556	-1.252037	-1.016848
H	3.363024	-0.619702	-2.286265
H	1.448922	1.782929	-1.761614
H	0.793314	3.327576	2.106481
H	-1.337598	-1.894456	0.929054
H	-1.479923	0.971004	-2.258210
H	-3.637644	-1.313228	1.550589
H	-3.799238	1.544230	-1.629902
H	1.238500	3.932712	-0.366278

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	1.718479
O2	C8	1.406624
O2	H32	0.960209
O3	C9	1.382327
O3	C14	1.380694
N4	N5	1.340386
N4	C9	1.484263
N4	C13	1.313771
N5	C15	1.290631
N6	H39	1.010503
N6	C15	1.362976
N6	C13	1.330248
C7	C11	1.530799
C7	C12	1.533686
C7	C8	1.543725
C7	C10	1.528885
C8	H21	1.099673
C8	C9	1.531785
C9	H22	1.092409
C10	H24	1.091305
C10	H25	1.090963
C10	H23	1.090498
C11	H27	1.089863
C11	H26	1.091878
C11	H28	1.092037
C12	H31	1.091432
C12	H30	1.089842
C12	H29	1.092974
C13	H33	1.076220
C14	C17	1.384867
C14	C16	1.386466
C15	H34	1.077363
C16	H35	1.083079
C16	C18	1.384740
C17	H36	1.082753
C17	C19	1.386015
C18	H37	1.081009
C18	C20	1.388013
C19	H38	1.081068
C19	C20	1.386484

Total SCF energy

	Value	Units
Total Energy	-1319.67854476	Eh
Nuclear Repulsion	1762.63965849	Eh
Electronic Energy	-3082.31820325	Eh
One Electron Energy	-5285.67072952	Eh
Two Electron Energy	2203.35252627	Eh
Potential Energy	-2634.99717462	Eh
Kinetic Energy	1315.31862986	Eh
Virial Ratio	2.00331472

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	40.36995	-37.52109	2.84886
y	-11.29960	13.73350	2.43390
z	2.16154	-2.44948	-0.28793
μ [Debye]			9.55215

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1319.67854476	Eh
Dispersion correction	-0.02120183	Eh
Final Single Point Energy	-1319.69974659	Eh
Nuclear Repulsion	1762.63965849	Eh

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