triadimenol_RR_CONF27_gas

Title:	triadimenol_RR_CONF27_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/467031
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_CONF27_gas
Cl	-5.491647	0.437783	0.478436
O	2.631271	-0.398940	-1.842251
O	0.030259	-0.787164	-1.055791
N	1.103038	0.798933	0.262611
N	0.847144	1.196618	1.516464
N	1.285315	2.902648	0.240319
C	3.549439	-1.220678	0.243410
C	2.327266	-1.157806	-0.696673
C	1.016524	-0.634834	-0.097774
C	4.620622	-2.043910	-0.482172
C	4.141641	0.153322	0.573189
C	3.171988	-1.941719	1.539921
C	1.363931	1.816994	-0.525327
C	-1.266071	-0.513192	-0.662211
C	0.965458	2.482673	1.496106
C	-1.890168	-1.249655	0.332227
C	-1.941482	0.503606	-1.315663
C	-3.195813	-0.953291	0.685930
C	-3.251737	0.794500	-0.969687
C	-3.871322	0.071810	0.038404
H	2.091332	-2.197451	-0.963272
H	0.779569	-1.127166	0.848087
H	4.263693	-3.047783	-0.721129
H	4.943740	-1.569377	-1.407862
H	5.499782	-2.157405	0.152118
H	5.093646	0.019398	1.087560
H	3.518829	0.738969	1.251566
H	4.348757	0.739196	-0.322695
H	2.699310	-2.908343	1.350018
H	2.506095	-1.354992	2.176415
H	4.067637	-2.138746	2.129112
H	2.256009	-0.820211	-2.619542
H	1.610114	1.775385	-1.572407
H	0.826691	3.135410	2.342062
H	-1.382566	-2.070887	0.822691
H	-1.461632	1.046415	-2.120388
H	-3.691457	-1.528370	1.455407
H	-3.790089	1.576707	-1.486390
H	1.436376	3.854321	-0.064499

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	1.718435
O2	C8	1.407354
O2	H32	0.960454
O3	C9	1.383373
O3	C14	1.382186
N4	C13	1.313529
N4	N5	1.340068
N4	C9	1.480895
N5	C15	1.291646
N6	C13	1.330804
N6	C15	1.362237
N6	H39	1.010651
C7	C11	1.532101
C7	C8	1.543184
C7	C12	1.530787
C7	C10	1.533497
C8	H21	1.098909
C8	C9	1.533044
C9	H22	1.092333
C10	H25	1.090012
C10	H24	1.089261
C10	H23	1.091906
C11	H28	1.090300
C11	H26	1.090333
C11	H27	1.091363
C12	H31	1.090024
C12	H30	1.092148
C12	H29	1.092634
C13	H33	1.076436
C14	C16	1.385923
C14	C17	1.384579
C15	H34	1.077480
C16	H35	1.082884
C16	C18	1.384791
C17	H36	1.082811
C17	C19	1.386033
C18	H37	1.080960
C18	C20	1.387961
C19	H38	1.081042
C19	C20	1.386511

Total SCF energy

	Value	Units
Total Energy	-1319.67853055	Eh
Nuclear Repulsion	1764.89005144	Eh
Electronic Energy	-3084.56858199	Eh
One Electron Energy	-5290.00944836	Eh
Two Electron Energy	2205.44086637	Eh
Potential Energy	-2634.99135557	Eh
Kinetic Energy	1315.31282502	Eh
Virial Ratio	2.00331914

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	40.95047	-38.47045	2.48002
y	-8.69030	11.13126	2.44097
z	1.34274	-1.43088	-0.08814
μ [Debye]			8.84771

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1319.67853055	Eh
Dispersion correction	-0.02160834	Eh
Final Single Point Energy	-1319.70013889	Eh
Nuclear Repulsion	1764.89005144	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License