triadimenol_RR_CONF34_water

Title:	triadimenol_RR_CONF34_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/205729
Program:	Orca 4.2.1 - RELEASE
Author:	Pla Terrada, Paula
Formula:	C14H18ClN3O2
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

38
triadimenol_RR_CONF34_water
Cl	-5.395426	-0.644180	0.629292
O	3.672142	0.555571	-0.084616
O	0.321197	-0.530640	-0.658966
N	1.209278	1.599947	-0.468516
N	1.683977	1.939051	-1.673903
N	0.629705	3.677608	-0.726496
C	2.968410	-1.595736	0.681127
C	2.656413	-0.402447	-0.250519
C	1.277747	0.240881	0.017234
C	1.860197	-2.650535	0.640257
C	4.260682	-2.248767	0.181951
C	3.166884	-1.142933	2.129558
C	0.581791	2.644962	0.076588
C	-0.989101	-0.491019	-0.295677
C	1.319604	3.189319	-1.775686
C	-1.462022	-0.017644	0.922414
C	-1.885118	-1.006309	-1.228549
C	-2.821247	-0.065969	1.203674
C	-3.237798	-1.057544	-0.947130
C	-3.700997	-0.584169	0.272023
H	2.639174	-0.776682	-1.282936
H	1.088940	0.296747	1.090994
H	0.934157	-2.319487	1.112529
H	1.627970	-2.968173	-0.377338
H	2.188766	-3.535489	1.188734
H	4.160871	-2.589031	-0.851972
H	4.501380	-3.122414	0.791301
H	5.113023	-1.571271	0.231377
H	4.011736	-0.463173	2.241427
H	3.364317	-2.012090	2.761495
H	2.283473	-0.650440	2.544279
H	3.681176	1.121122	-0.864953
H	0.120987	2.614469	1.051688
H	1.560863	3.777591	-2.647184
H	-0.810326	0.380537	1.687100
H	-1.520041	-1.374061	-2.178493
H	-3.175957	0.302243	2.156262
H	-3.922214	-1.462470	-1.679677

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	1.732724
O2	C8	1.406068
O2	H32	0.963771
O3	C9	1.402669
O3	C14	1.360305
N4	C9	1.444888
N4	N5	1.339137
N4	C13	1.335266
N5	C15	1.306253
N6	C15	1.347289
N6	C13	1.309044
C7	C8	1.545718
C7	C11	1.531533
C7	C10	1.530493
C7	C12	1.530482
C8	C9	1.544760
C8	H21	1.098287
C9	H22	1.091664
C10	H25	1.091755
C10	H24	1.091019
C10	H23	1.090955
C11	H26	1.093041
C11	H27	1.092017
C11	H28	1.089922
C12	H31	1.093141
C12	H30	1.092592
C12	H29	1.090121
C13	H33	1.078930
C14	C17	1.392343
C14	C16	1.389778
C15	H34	1.078786
C16	C18	1.388861
C16	H35	1.080741
C17	C19	1.382594
C17	H36	1.082089
C18	C20	1.382196
C18	H37	1.081121
C19	C20	1.387433
C19	H38	1.081210

Solvation input


CPCM Dielectric	-0.02970769Eh
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	-1319.31976268	Eh
Nuclear Repulsion	1727.43698752	Eh
Electronic Energy	-3046.75675020	Eh
One Electron Energy	-5235.07893885	Eh
Two Electron Energy	2188.32218865	Eh
Potential Energy	-2634.27065383	Eh
Kinetic Energy	1314.95089115	Eh
Virial Ratio	2.00332246
Dispersion correction	-0.020072641	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	33.55165	-33.13203	0.41963
y	-12.65835	11.78403	-0.87432
z	5.84045	-5.23532	0.60513
μ [Debye]			2.90556

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1319.31976268	Eh
Final Single Point Energy	-1319.33983532
CPCM Dielectric	-0.02970769	Eh
Nuclear Repulsion	1727.43698752	Eh
Dispersion correction	-0.020072641	Eh

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