triadimenol_RR_CONF6_octanol

Title:	triadimenol_RR_CONF6_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/466012
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_CONF6_octanol
Cl	-5.497704	-0.476760	0.570597
O	3.411702	0.364836	-0.874643
O	0.177902	-0.531390	-0.896286
N	1.235933	1.426060	-0.208901
N	1.508012	2.177035	0.867474
N	1.341247	3.404648	-0.917566
C	3.100844	-1.634405	0.525549
C	2.529983	-0.677288	-0.543083
C	1.189827	-0.035560	-0.090965
C	3.464223	-0.894231	1.812648
C	2.075611	-2.732674	0.815474
C	4.360883	-2.291866	-0.042358
C	1.144759	2.151009	-1.299191
C	-1.124535	-0.463533	-0.484915
C	1.567637	3.388170	0.419027
C	-1.569594	0.242571	0.624369
C	-2.029632	-1.166946	-1.272359
C	-2.921097	0.233113	0.946422
C	-3.374504	-1.171780	-0.952331
C	-3.814782	-0.470589	0.161311
H	2.296546	-1.276261	-1.433601
H	0.995745	-0.216574	0.968366
H	3.916336	-1.585930	2.525756
H	4.185345	-0.095514	1.635412
H	2.598074	-0.454897	2.312311
H	2.497635	-3.466633	1.503876
H	1.788801	-3.265978	-0.093576
H	1.162904	-2.357473	1.283455
H	4.742795	-3.039462	0.654950
H	5.168247	-1.575948	-0.207918
H	4.159509	-2.800831	-0.988245
H	4.126060	0.008474	-1.411871
H	0.944684	1.805783	-2.300498
H	1.756729	4.268725	1.009638
H	-0.908368	0.811721	1.263232
H	-1.679778	-1.717277	-2.136609
H	-3.260313	0.783714	1.813294
H	-4.069821	-1.725708	-1.568354
H	1.319907	4.220180	-1.520607

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	1.731987
O2	H32	0.962245
O2	C8	1.404771
O3	C14	1.367543
O3	C9	1.385056
N4	C9	1.467095
N4	C13	1.312477
N4	N5	1.340363
N5	C15	1.292868
N6	C15	1.355730
N6	H39	1.014498
N6	C13	1.325087
C7	C11	1.530148
C7	C12	1.530514
C7	C8	1.543998
C7	C10	1.528570
C8	H21	1.098310
C8	C9	1.553140
C9	H22	1.092070
C10	H24	1.090586
C10	H25	1.092196
C10	H23	1.091502
C11	H26	1.091191
C11	H27	1.092266
C11	H28	1.092161
C12	H30	1.091689
C12	H31	1.092840
C12	H29	1.091327
C13	H33	1.077881
C14	C17	1.390704
C14	C16	1.388226
C15	H34	1.077012
C16	H35	1.081341
C16	C18	1.389377
C17	H36	1.082677
C17	C19	1.382433
C18	H37	1.081525
C18	C20	1.382125
C19	H38	1.081567
C19	C20	1.387700

Solvation input


CPCM Dielectric	-0.10368846Eh
Parameters:
Epsilon	9.8629
Refrac	1.4295
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
O	1.6280
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1319.77520737	Eh
Nuclear Repulsion	1745.21794100	Eh
Electronic Energy	-3064.99314837	Eh
One Electron Energy	-5250.72683972	Eh
Two Electron Energy	2185.73369135	Eh
Potential Energy	-2635.04306535	Eh
Kinetic Energy	1315.26785798	Eh
Virial Ratio	2.00342694

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	36.84445	-33.39404	3.45041
y	-10.30782	14.30164	3.99382
z	2.36409	-4.54415	-2.18006
μ [Debye]			14.51467

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1319.77520737	Eh
Dispersion correction	-0.0205076	Eh
Final Single Point Energy	-1319.79571497	Eh
CPCM Dielectric	-0.10368846	Eh
Nuclear Repulsion	1745.217941	Eh

Report data

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