A1-TS_optts_hess

Title:	A1-TS_optts_hess
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/292225
Program:	Orca 5.0.3 - RELEASE
Author:	Mulks, Florian
Formula:	C11H17F3N3O3S
Calculation type:	Geometry optimization TS
Method:	DFT ( PBEh-3c )

JOB |

Atomic coordinates [Å]

38
A1-TS_optts_hess
C	-0.961992	-1.725344	1.784083
N	0.240065	-1.121941	1.220643
C	1.132844	-0.628197	2.259277
C	0.172590	-0.515117	0.017363
N	-0.345326	-1.177106	-1.041812
C	-0.722444	-0.490120	-2.269173
C	-0.484005	-2.625075	-1.078389
O	1.286308	0.294803	-0.265231
S	2.491713	-0.368550	-1.143122
O	2.741247	-1.708567	-0.685854
C	3.839878	0.745127	-0.505342
F	3.402875	1.981798	-0.401855
F	4.812948	0.680729	-1.389214
F	4.265107	0.313452	0.662632
O	2.317753	-0.047210	-2.530691
N	-0.986248	0.973599	0.273141
C	-0.553079	2.152847	0.715766
C	-1.436897	3.145095	1.097527
C	-2.798725	2.900827	1.015145
C	-3.233008	1.668636	0.551233
C	-2.290719	0.725942	0.190538
H	-0.678003	-2.606243	2.356514
H	-1.460689	-1.020489	2.454614
H	-1.669790	-2.033547	1.023448
H	2.143254	-0.471570	1.904310
H	0.761693	0.296370	2.710027
H	1.180005	-1.385690	3.037991
H	-1.792568	-0.605024	-2.446967
H	-0.188527	-0.920858	-3.114694
H	-0.494747	0.570696	-2.229246
H	-1.528815	-2.935179	-1.035631
H	0.063225	-3.091384	-0.265192
H	-0.057811	-2.983309	-2.015217
H	0.514628	2.312609	0.759495
H	-1.054274	4.091641	1.451037
H	-3.511880	3.660122	1.305941
H	-4.283985	1.433627	0.465452
H	-2.587801	-0.245821	-0.181277

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	1

Bond distances

Atom1	Atom2	Distance
C1	N2	1.458253
C1	H23	1.093221
C1	H22	1.088260
C1	H24	1.083759
N2	C3	1.455884
N2	C4	1.349322
C3	H26	1.093505
C3	H27	1.087389
C3	H25	1.082341
C4	O8	1.405773
C4	N5	1.352153
N5	C6	1.456222
N5	C7	1.455055
C6	H28	1.090862
C6	H29	1.088811
C6	H30	1.085712
C7	H31	1.090697
C7	H33	1.089780
C7	H32	1.085447
O8	S9	1.632094
S9	C11	1.861341
S9	O10	1.437709
S9	O15	1.434876
C11	F13	1.316147
C11	F14	1.315799
C11	F12	1.315689
N16	C17	1.331983
N16	C21	1.330339
C17	C18	1.382545
C17	H34	1.080479
C18	C19	1.386012
C18	H35	1.080425
C19	C20	1.386402
C19	H36	1.081518
C20	C21	1.380826
C20	H37	1.080343
C21	H38	1.082048

Solvation input


CPCM Dielectric	-0.07041825Eh
Parameters:
Epsilon	9.0800
Refrac	1.4240
Epsilon function type	CPCM
Radii (Å):
C	2.0400
N	1.8600
O	1.8240
S	2.1600
F	1.7640
H	1.3200

Total SCF energy

	Value	Units
Total Energy	-1514.08078724	Eh
Nuclear Repulsion	2233.65943058	Eh
Electronic Energy	-3747.74021782	Eh
One Electron Energy	-6500.31210483	Eh
Two Electron Energy	2752.57188701	Eh
Potential Energy	-3019.67965555	Eh
Kinetic Energy	1505.59886832	Eh
Virial Ratio	2.00563358
Dispersion correction	-0.029530548	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-37.36553	33.19100	-4.17453
y	-10.80006	11.33437	0.53431
z	9.07383	-7.11814	1.95569
μ [Debye]			11.79593

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1514.08078724	Eh
CPCM Dielectric	-0.07041825	Eh
Nuclear Repulsion	2233.65943058	Eh
Zero point vibrational energy	0.30349455	Eh
Dispersion correction	-0.029530548	Eh

Report data

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