triadimenol_RR_CONF2_gas

Title:	triadimenol_RR_CONF2_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/465999
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_CONF2_gas
Cl	-5.636208	0.249560	0.302956
O	2.751143	-0.447595	-1.599562
O	0.016658	-0.794309	-0.833275
N	1.213016	1.006665	-0.014989
N	1.283334	1.733177	1.108461
N	1.382409	3.013113	-0.646954
C	3.413637	-1.442988	0.562339
C	2.311691	-1.188156	-0.488338
C	1.049358	-0.468969	0.015008
C	2.864989	-2.363933	1.655900
C	4.560496	-2.173531	-0.148728
C	3.957593	-0.158039	1.184883
C	1.265405	1.763314	-1.086767
C	-1.284871	-0.510725	-0.486302
C	1.393285	2.957544	0.714921
C	-2.233345	-0.850205	-1.441973
C	-1.675561	0.063836	0.713706
C	-3.573219	-0.617760	-1.199426
C	-3.024727	0.294074	0.953381
C	-3.969395	-0.042422	0.001171
H	1.942392	-2.176265	-0.799341
H	0.849730	-0.707182	1.063004
H	2.087055	-1.894865	2.261589
H	2.456586	-3.289264	1.244526
H	3.661467	-2.643192	2.345390
H	5.304931	-2.496829	0.578438
H	5.087420	-1.536250	-0.861453
H	4.216266	-3.070541	-0.669609
H	3.242535	0.320019	1.855389
H	4.264661	0.564368	0.426532
H	4.839440	-0.381513	1.786109
H	3.338839	-0.988085	-2.133919
H	1.209839	1.440727	-2.112367
H	1.474674	3.816403	1.360271
H	-1.920804	-1.308229	-2.371156
H	-0.975195	0.334995	1.492369
H	-4.310773	-0.889202	-1.941657
H	-3.332299	0.734861	1.891303
H	1.442386	3.840597	-1.223928

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	1.718893
O2	H32	0.960757
O2	C8	1.405833
O3	C14	1.376513
O3	C9	1.375463
N4	C13	1.313001
N4	N5	1.339740
N4	C9	1.484985
N5	C15	1.290751
N6	C15	1.363052
N6	C13	1.330084
N6	H39	1.010557
C7	C12	1.527921
C7	C8	1.543744
C7	C11	1.534469
C7	C10	1.531349
C8	H21	1.099756
C8	C9	1.537554
C9	H22	1.093111
C10	H25	1.089844
C10	H23	1.091817
C10	H24	1.091906
C11	H26	1.089713
C11	H27	1.091674
C11	H28	1.092904
C12	H30	1.091448
C12	H31	1.090444
C12	H29	1.090608
C13	H33	1.076571
C14	C17	1.386643
C14	C16	1.388581
C15	H34	1.077376
C16	H35	1.082058
C16	C18	1.381348
C17	H36	1.081830
C17	C19	1.389497
C18	H37	1.081006
C18	C20	1.389029
C19	H38	1.081014
C19	C20	1.382871

Total SCF energy

	Value	Units
Total Energy	-1319.67958286	Eh
Nuclear Repulsion	1751.16318046	Eh
Electronic Energy	-3070.84276332	Eh
One Electron Energy	-5262.75852806	Eh
Two Electron Energy	2191.91576474	Eh
Potential Energy	-2634.98811112	Eh
Kinetic Energy	1315.30852826	Eh
Virial Ratio	2.00332322

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	40.64695	-37.49551	3.15144
y	-10.13727	12.62473	2.48746
z	3.84282	-4.80506	-0.96224
μ [Debye]			10.49394

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1319.67958286	Eh
Dispersion correction	-0.02063206	Eh
Final Single Point Energy	-1319.70021492	Eh
Nuclear Repulsion	1751.16318046	Eh

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