A3-TS_optts_hess

Title:	A3-TS_optts_hess
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/292229
Program:	Orca 5.0.3 - RELEASE
Author:	Mulks, Florian
Formula:	C11H17F3N3O3S
Calculation type:	Geometry optimization
Method:	DFT ( PBEh-3c )

JOB |

Atomic coordinates [Å]

38
A3-TS_optts_hess
C	1.246461	-0.517603	2.153289
N	0.866242	-1.328096	1.003128
C	0.157943	-2.540093	1.419172
C	0.461250	-0.693062	-0.160179
N	0.314592	-1.506532	-1.264723
C	-0.282345	-0.956845	-2.473495
C	1.141433	-2.684389	-1.481650
O	-0.751051	0.151191	-0.029913
S	-2.175236	-0.334534	0.491791
O	-2.281571	-0.109538	1.908593
C	-3.117006	1.022006	-0.342636
F	-2.719237	2.189915	0.122995
F	-2.930167	0.972839	-1.645745
F	-4.393069	0.838811	-0.067447
O	-2.567170	-1.587888	-0.094566
N	1.495189	0.455766	-0.436126
C	1.203537	1.763655	-0.469753
C	2.167030	2.688027	-0.812097
C	3.447302	2.260871	-1.115945
C	3.731491	0.903092	-1.061223
C	2.735166	0.022979	-0.720781
H	1.665658	-1.186221	2.902028
H	0.395709	0.001229	2.602947
H	2.017355	0.211423	1.917137
H	-0.317598	-3.046190	0.586343
H	0.874726	-3.225589	1.868920
H	-0.606598	-2.318351	2.167826
H	0.238513	-1.365514	-3.336938
H	-0.188437	0.127092	-2.538403
H	-1.335500	-1.222286	-2.562914
H	0.515036	-3.520242	-1.794687
H	1.669557	-2.982263	-0.581531
H	1.881503	-2.504559	-2.265972
H	0.204021	2.071221	-0.216769
H	1.897904	3.733655	-0.832226
H	4.215119	2.972450	-1.386399
H	4.717590	0.520809	-1.278847
H	2.918080	-1.037879	-0.653052

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	1.457510
C1	H23	1.093233
C1	H22	1.087836
C1	H24	1.086979
N2	C3	1.464144
N2	C4	1.385846
C3	H27	1.092783
C3	H26	1.089016
C3	H25	1.084379
C4	N16	1.570026
C4	O8	1.483039
C4	N5	1.379587
N5	C6	1.455891
N5	C7	1.455359
C6	H29	1.089932
C6	H30	1.089766
C6	H28	1.088043
C7	H33	1.093254
C7	H31	1.090420
C7	H32	1.085292
O8	S9	1.592610
S9	C11	1.850243
S9	O10	1.438492
S9	O15	1.438167
C11	F12	1.318728
C11	F14	1.318190
C11	F13	1.317353
N16	C21	1.343829
N16	C17	1.340435
C17	C18	1.378398
C17	H34	1.075932
C18	C19	1.383431
C18	H35	1.079894
C19	C20	1.388280
C19	H36	1.081218
C20	C21	1.372284
C20	H37	1.079765
C21	H38	1.078640

Solvation input


CPCM Dielectric	-0.09122475Eh
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	-1514.09069020	Eh
Nuclear Repulsion	2239.47833033	Eh
Electronic Energy	-3753.56902053	Eh
One Electron Energy	-6513.66394160	Eh
Two Electron Energy	2760.09492107	Eh
Potential Energy	-3019.75262750	Eh
Kinetic Energy	1505.66193729	Eh
Virial Ratio	2.00559804
Dispersion correction	-0.030113986	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	34.28122	-28.81341	5.46781
y	-16.10159	17.08944	0.98785
z	-1.09568	-0.30890	-1.40458
μ [Debye]			14.56733

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1514.0906902	Eh
CPCM Dielectric	-0.09122475	Eh
Nuclear Repulsion	2239.47833033	Eh
Zero point vibrational energy	0.30389338	Eh
Dispersion correction	-0.030113986	Eh

Report data

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