B2-TS_hess

Title:	B2-TS_hess
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/292222
Program:	Orca 5.0.3 - RELEASE
Author:	Mulks, Florian
Formula:	C16H20F3N4O3S
Calculation type:	Single point
Method:	DFT ( PBEh-3c )

JOB |

Atomic coordinates [Å]

47
B2-TS_hess
C	-2.250280	-2.977413	-0.133992
N	-1.200780	-2.021071	0.205615
C	-0.318871	-2.510199	1.255552
C	-0.766052	-1.065305	-0.669031
O	-0.135539	0.121353	0.380476
S	-0.794913	1.401811	0.927332
O	0.226687	2.307235	1.392463
C	-1.590742	0.796598	2.479514
F	-2.183306	1.823136	3.068076
F	-2.494510	-0.138501	2.232039
F	-0.667801	0.303174	3.288956
O	-1.852998	1.896630	0.077875
N	0.588340	-1.449001	-1.296796
C	1.789835	-0.825299	-1.243741
C	2.052303	0.578503	-0.814864
N	2.852953	0.689727	0.234380
C	3.270530	1.901851	0.568850
C	2.942337	3.044011	-0.146745
C	2.131100	2.910476	-1.259606
C	1.669249	1.650418	-1.606675
C	2.910765	-1.508668	-1.698052
C	2.816353	-2.764914	-2.257802
C	1.561323	-3.343048	-2.375951
C	0.483687	-2.670835	-1.873350
N	-1.621392	-0.608323	-1.594354
C	-1.216580	0.056301	-2.821888
C	-3.042436	-0.414448	-1.309118
H	-3.089192	-2.892109	0.556706
H	-1.850009	-3.990735	-0.062208
H	-2.622672	-2.847163	-1.145097
H	-0.914692	-2.737482	2.138413
H	0.183669	-3.430451	0.942879
H	0.434530	-1.784175	1.538452
H	3.912681	1.964679	1.439452
H	3.324922	4.007611	0.158782
H	1.864768	3.769975	-1.859945
H	1.059572	1.510527	-2.486794
H	3.866544	-1.010565	-1.627930
H	3.700936	-3.274947	-2.613391
H	1.411834	-4.309825	-2.832656
H	-0.501243	-3.106211	-1.927693
H	-1.190213	1.138494	-2.686910
H	-0.256381	-0.285787	-3.194364
H	-1.955056	-0.175001	-3.587512
H	-3.314268	0.615454	-1.525777
H	-3.286941	-0.616289	-0.273015
H	-3.635701	-1.069967	-1.945944

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	1.459922
C1	H29	1.091875
C1	H28	1.090006
C1	H30	1.085345
N2	C3	1.455808
N2	C4	1.366559
C3	H32	1.094155
C3	H31	1.089084
C3	H33	1.083862
C4	O5	1.705042
C4	N13	1.541327
C4	N25	1.340396
O5	S6	1.540584
S6	C8	1.846319
S6	O12	1.444288
S6	O7	1.442153
C8	F10	1.323802
C8	F9	1.323374
C8	F11	1.323058
N13	C24	1.355081
N13	C14	1.354773
C14	C15	1.491135
C14	C21	1.389200
C15	C20	1.386613
C15	N16	1.324509
N16	C17	1.324947
C17	C18	1.387197
C17	H34	1.083630
C18	C19	1.383617
C18	H35	1.080853
C19	C20	1.386185
C19	H36	1.081702
C20	H37	1.079762
C21	C22	1.378546
C21	H38	1.080064
C22	C23	1.386830
C22	H39	1.081233
C23	C24	1.365935
C23	H40	1.079622
C24	H41	1.078236
N25	C27	1.462297
N25	C26	1.453423
C26	H42	1.090897
C26	H44	1.088590
C26	H43	1.085239
C27	H47	1.089594
C27	H45	1.086983
C27	H46	1.083528

Solvation input


CPCM Dielectric	-0.08366932Eh
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	-1760.62307119	Eh
Nuclear Repulsion	3221.05095511	Eh
Electronic Energy	-4981.67402630	Eh
One Electron Energy	-8801.59033848	Eh
Two Electron Energy	3819.91631218	Eh
Potential Energy	-3510.88068946	Eh
Kinetic Energy	1750.25761827	Eh
Virial Ratio	2.00592224
Dispersion correction	-0.041627959	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	2.27255	-1.51763	0.75492
y	-19.21525	14.42500	-4.79025
z	-27.66703	23.06682	-4.60022
μ [Debye]			16.98987

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1760.62307119	Eh
Final Single Point Energy	-1760.55280919
CPCM Dielectric	-0.08366932	Eh
Nuclear Repulsion	3221.05095511	Eh
Zero point vibrational energy	0.35627229	Eh
Dispersion correction	-0.041627959	Eh


Total enthalpy	-1760.16939141	Eh
Final Gibbs free energy	-1760.24824954	Eh

Report data

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