triadimenol_RR_CONF26_water

Title:	triadimenol_RR_CONF26_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/433029
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_CONF26_water
Cl	-5.656450	0.073238	0.404979
O	2.510443	-1.278487	-1.552632
O	0.021797	-1.086385	-0.467865
N	1.116880	0.941359	-0.105130
N	1.391805	1.355742	-1.348776
N	1.146943	3.109240	0.024952
C	3.636161	-0.803123	0.591178
C	2.347518	-1.227185	-0.156643
C	1.069702	-0.465070	0.227842
C	4.215855	0.536862	0.130855
C	3.376927	-0.756006	2.097945
C	4.682253	-1.889169	0.316458
C	0.975290	1.999009	0.698072
C	-1.272266	-0.763937	-0.196595
C	1.400213	2.656539	-1.218379
C	-2.204623	-1.191341	-1.138035
C	-1.700439	-0.080215	0.934243
C	-3.551727	-0.942164	-0.953415
C	-3.053091	0.177412	1.116006
C	-3.969971	-0.251451	0.174581
H	2.143338	-2.256045	0.160518
H	0.926576	-0.529151	1.309272
H	4.383188	0.570578	-0.946613
H	3.606458	1.396143	0.410676
H	5.189027	0.686829	0.602307
H	4.319851	-0.647233	2.635975
H	2.901194	-1.671844	2.456649
H	2.749583	0.086833	2.395002
H	4.331534	-2.874475	0.633474
H	5.601559	-1.676202	0.864986
H	4.937999	-1.949784	-0.741718
H	2.504020	-0.375609	-1.900381
H	0.760523	1.920214	1.752159
H	1.594181	3.306666	-2.056329
H	-1.872908	-1.726321	-2.017986
H	-1.020058	0.249009	1.706112
H	-4.265362	-1.281406	-1.691316
H	-3.374903	0.712492	1.998438

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	1.732835
O2	C8	1.406400
O2	H32	0.967553
O3	C14	1.360941
O3	C9	1.402906
N4	C13	1.335592
N4	N5	1.339385
N4	C9	1.446077
N5	C15	1.307343
N6	C15	1.347203
N6	C13	1.309644
C7	C11	1.529630
C7	C12	1.532735
C7	C8	1.549085
C7	C10	1.530850
C8	H21	1.095825
C8	C9	1.536705
C9	H22	1.092741
C10	H24	1.089967
C10	H23	1.090905
C10	H25	1.091705
C11	H26	1.091061
C11	H28	1.091870
C11	H27	1.092589
C12	H29	1.092854
C12	H30	1.091495
C12	H31	1.090329
C13	H33	1.078625
C14	C17	1.389101
C14	C16	1.392219
C15	H34	1.078169
C16	H35	1.081921
C16	C18	1.382340
C17	H36	1.080319
C17	C19	1.388912
C18	H37	1.081137
C18	C20	1.387223
C19	H38	1.080999
C19	C20	1.382343

Solvation input


CPCM Dielectric	-0.03437248Eh
Parameters:
Epsilon	78.3550
Refrac	1.0000
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
O	1.5200
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1319.32119354	Eh
Nuclear Repulsion	1735.88023804	Eh
Electronic Energy	-3055.20143158	Eh
One Electron Energy	-5252.01972163	Eh
Two Electron Energy	2196.81829005	Eh
Potential Energy	-2634.27343757	Eh
Kinetic Energy	1314.95224403	Eh
Virial Ratio	2.00332252
Dispersion correction	-0.020713782	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	40.96212	-40.03385	0.92827
y	-5.70115	5.45142	-0.24974
z	6.46035	-4.77632	1.68403
μ [Debye]			4.92873

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1319.32119354	Eh
Final Single Point Energy	-1319.34190732
CPCM Dielectric	-0.03437248	Eh
Nuclear Repulsion	1735.88023804	Eh
Dispersion correction	-0.020713782	Eh

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