triadimenol_RR_CONF17_water

Title:	triadimenol_RR_CONF17_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/467049
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_CONF17_water
Cl	5.507410	1.771765	0.217297
O	-2.096832	0.485309	-1.639281
O	0.268953	-0.687027	-0.710393
N	-1.608963	-1.715657	0.021140
N	-1.813477	-2.456788	1.127314
N	-2.713651	-3.395723	-0.615629
C	-2.752483	1.244296	0.618549
C	-1.638179	0.759319	-0.337366
C	-0.850719	-0.474654	0.110747
C	-3.886797	0.235874	0.802613
C	-2.141680	1.593124	1.977148
C	-3.336631	2.527029	0.015175
C	-2.145698	-2.278115	-1.041830
C	1.448480	-0.066795	-0.429352
C	-2.497710	-3.475471	0.720856
C	2.499638	-0.370659	-1.289943
C	1.651131	0.811957	0.627512
C	3.746859	0.192402	-1.093628
C	2.906142	1.373394	0.824978
C	3.945474	1.063142	-0.031755
H	-0.892728	1.567848	-0.357947
H	-0.575209	-0.398582	1.162506
H	-4.275642	-0.129064	-0.149861
H	-3.597141	-0.623041	1.408389
H	-4.717492	0.714452	1.324974
H	-1.318227	2.304452	1.876774
H	-1.768065	0.717950	2.511598
H	-2.896029	2.055020	2.616388
H	-2.558040	3.263645	-0.199972
H	-4.035400	2.984042	0.717561
H	-3.891460	2.339563	-0.906766
H	-2.288688	1.316221	-2.086639
H	-2.119811	-1.935464	-2.062119
H	-2.848761	-4.283679	1.340790
H	2.340992	-1.053125	-2.114858
H	0.862031	1.088248	1.313559
H	4.556115	-0.052456	-1.767801
H	3.053998	2.054899	1.651376
H	-3.217882	-4.059423	-1.194308

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	1.733152
O2	H32	0.962992
O2	C8	1.407276
O3	C14	1.361968
O3	C9	1.404649
N4	N5	1.347116
N4	C9	1.457070
N4	C13	1.316947
N5	C15	1.292710
N6	C13	1.324109
N6	H39	1.014700
N6	C15	1.356165
C7	C11	1.529886
C7	C12	1.533197
C7	C10	1.528876
C7	C8	1.546173
C8	H21	1.099927
C8	C9	1.530878
C9	H22	1.089904
C10	H23	1.091598
C10	H24	1.090229
C10	H25	1.091766
C11	H28	1.091338
C11	H27	1.091400
C11	H26	1.092766
C12	H29	1.093204
C12	H31	1.092224
C12	H30	1.091094
C13	H33	1.076601
C14	C16	1.392079
C14	C17	1.389329
C15	H34	1.077383
C16	C18	1.382439
C16	H35	1.082318
C17	C19	1.388977
C17	H36	1.081516
C18	H37	1.081369
C18	C20	1.387519
C19	H38	1.081316
C19	C20	1.382193

Solvation input


CPCM Dielectric	-0.11727772Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
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	-1319.77101404	Eh
Nuclear Repulsion	1741.01088401	Eh
Electronic Energy	-3060.78189805	Eh
One Electron Energy	-5242.30773187	Eh
Two Electron Energy	2181.52583383	Eh
Potential Energy	-2635.00813907	Eh
Kinetic Energy	1315.23712504	Eh
Virial Ratio	2.00344720

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-36.49660	30.82828	-5.66832
y	5.00853	-9.02737	-4.01884
z	4.42362	-5.55008	-1.12646
μ [Debye]			17.89213

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1319.77101404	Eh
Dispersion correction	-0.02080617	Eh
Final Single Point Energy	-1319.7918202	Eh
CPCM Dielectric	-0.11727772	Eh
Nuclear Repulsion	1741.01088401	Eh

Report data

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