/GSH GSH-H_cc_319_OptFreq

Title:	/GSH GSH-H_cc_319_OptFreq
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/303191
Program:	Orca 5.0.2 - RELEASE
Author:	Haack, Alexander
Formula:	C10H18N3O6S
Calculation type:	Geometry optimization Minimum
Method:	DFT ( wB97X-D3BJ Grid 0.1 )

JOB |

Atomic coordinates [Å]

38
/GSH GSH-H_cc_319_OptFreq
N	-3.211872	-1.393897	-0.919722
H	-4.075000	-0.955450	-1.202015
C	-2.896987	-2.665950	-1.523836
H	-3.595937	-2.846939	-2.338354
C	-2.946160	-3.845214	-0.564075
O	-2.656029	-3.795608	0.604885
C	-2.397919	-0.557523	-0.221587
C	-1.094081	-1.105195	0.376048
O	-2.705151	0.593811	0.007996
N	-0.081534	-0.102146	0.115604
H	-0.819961	-2.055443	-0.073589
C	-1.389955	-1.293338	1.879090
H	-0.432921	0.845393	0.052926
H	-1.252159	-0.340079	2.387055
H	-2.419339	-1.609178	2.029747
O	-3.298857	-4.966437	-1.195620
H	-3.290457	-5.695494	-0.560263
H	-1.899667	-2.664964	-1.975272
S	-0.377553	-2.508222	2.767274
H	-1.019395	-3.592446	2.314331
C	1.255446	-0.228136	-0.081006
O	1.961198	0.730145	-0.324101
C	1.897066	-1.603066	0.060624
H	1.179637	-2.359347	0.376712
H	2.291132	-1.888884	-0.917526
C	3.046526	-1.462283	1.061367
H	2.700370	-0.963045	1.972574
H	3.817545	-0.824416	0.632690
C	3.663835	-2.801090	1.446171
H	3.933180	-3.380398	0.562217
N	2.695427	-3.601736	2.275542
H	3.091198	-3.617676	3.231075
H	1.748093	-3.170762	2.301687
C	4.893566	-2.630069	2.335759
O	4.892344	-2.976918	3.490329
O	5.895329	-2.063076	1.691385
H	6.646537	-1.948374	2.292387
H	2.605270	-4.563216	1.955238

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

MOLECULAR INFO


Multiplicity	1
Charge	1

Bond distances

Atom1	Atom2	Distance
N1	C3	1.442992
N1	C7	1.359939
N1	H2	1.008422
C3	C5	1.521257
C3	H18	1.094734
C3	H4	1.088452
C5	O16	1.334311
C5	O6	1.205448
C7	C8	1.535287
C7	O9	1.213536
C8	C12	1.543397
C8	N10	1.448858
C8	H11	1.086410
N10	C21	1.357219
N10	H13	1.012537
C12	S19	1.813773
C12	H14	1.088907
C12	H15	1.087237
O16	H17	0.967095
S19	H20	1.338903
C21	C23	1.523866
C21	O22	1.214695
C23	C26	1.530544
C23	H25	1.092592
C23	H24	1.089301
C26	C29	1.523663
C26	H27	1.095153
C26	H28	1.088627
C29	C34	1.527368
C29	N31	1.505558
C29	H30	1.090651
N31	H33	1.041088
N31	H32	1.034375
N31	H38	1.017431
C34	O36	1.319177
C34	O35	1.205545
O36	H37	0.968852

Total SCF energy

	Value	Units
Total Energy	-1406.22167650	Eh
Nuclear Repulsion	1803.80355680	Eh
Electronic Energy	-3210.02523331	Eh
One Electron Energy	-5490.80081897	Eh
Two Electron Energy	2280.77558566	Eh
Potential Energy	-2807.69801340	Eh
Kinetic Energy	1401.47633689	Eh
Virial Ratio	2.00338596
Dispersion correction	-0.078981683	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	3.06001	-1.08855	1.97145
y	-5.53060	1.52574	-4.00485
z	-1.42569	1.64631	0.22062
μ [Debye]			11.35992

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1406.2216765	Eh
Final Single Point Energy	-1406.30403937
Nuclear Repulsion	1803.8035568	Eh
Zero point vibrational energy	0.31039667	Eh
Dispersion correction	-0.078981683	Eh


Total enthalpy	-1405.9681443	Eh
Final Gibbs free energy	-1406.03852277	Eh

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