/GSH GSH-H_tc_051_OptFreq

Title:	/GSH GSH-H_tc_051_OptFreq
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/302791
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_tc_051_OptFreq
N	-0.436984	1.889174	-2.214815
H	-0.457841	2.688233	-2.831071
C	-0.981094	0.647828	-2.716436
H	-1.813930	0.264575	-2.127297
C	0.076433	-0.441747	-2.796831
O	-0.192108	-1.627256	-2.722293
C	-0.428510	2.279472	-0.876183
C	-0.747407	1.205089	0.178207
O	-0.214187	3.426595	-0.586622
N	0.023135	-0.021036	-0.017021
H	-1.795600	0.928648	0.032657
C	-0.611147	1.778024	1.589600
H	-0.498719	-0.859405	-0.189302
H	-0.603552	0.947426	2.296888
H	0.323745	2.321926	1.692408
O	1.320918	-0.039742	-2.959958
H	1.359064	0.926006	-2.843974
H	-1.358727	0.801228	-3.730352
S	-2.007994	2.816241	2.067433
H	-1.643448	3.893563	1.365640
C	1.387734	-0.031210	0.019340
O	2.018360	0.997391	0.139754
C	2.113002	-1.361483	-0.183534
H	2.050041	-1.612733	-1.245310
H	3.158534	-1.110173	-0.011311
C	1.793448	-2.573369	0.703915
H	1.694286	-2.276354	1.748909
H	2.664476	-3.231209	0.662626
C	0.570457	-3.445984	0.372156
H	0.711194	-4.418041	0.849942
N	0.424925	-3.701925	-1.099373
H	0.280826	-2.833631	-1.675882
H	1.245823	-4.184687	-1.462792
C	-0.767855	-2.917111	0.866285
O	-1.684761	-2.663506	0.126773
O	-0.777357	-2.795868	2.184070
H	-1.647362	-2.484564	2.475164
H	-0.397957	-4.279153	-1.278511

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	1.445206
N1	C7	1.394396
N1	H2	1.009308
C3	C5	1.520526
C3	H18	1.092778
C3	H4	1.089763
C5	O16	1.317938
C5	O6	1.217827
C7	C8	1.538744
C7	O9	1.202361
C8	C12	1.529330
C8	N10	1.461243
C8	H11	1.093761
N10	C21	1.365121
N10	H13	1.002434
C12	S19	1.804827
C12	H14	1.090966
C12	H15	1.086472
O16	H17	0.973435
S19	H20	1.336424
C21	C23	1.528659
C21	O22	1.212522
C23	C26	1.535691
C23	H24	1.092913
C23	H25	1.089015
C26	C29	1.538580
C26	H28	1.092313
C26	H27	1.090900
C29	C34	1.521496
C29	N31	1.500694
C29	H30	1.092237
N31	H32	1.052170
N31	H38	1.020988
N31	H33	1.019316
C34	O36	1.323385
C34	O35	1.204952
O36	H37	0.968790

Total SCF energy

	Value	Units
Total Energy	-1406.21002538	Eh
Nuclear Repulsion	1947.03054697	Eh
Electronic Energy	-3353.24057235	Eh
One Electron Energy	-5777.15382644	Eh
Two Electron Energy	2423.91325408	Eh
Potential Energy	-2806.84236697	Eh
Kinetic Energy	1400.63234159	Eh
Virial Ratio	2.00398226
Dispersion correction	-0.085187864	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	4.48192	-4.15839	0.32353
y	-10.91090	5.62810	-5.28281
z	-1.51027	0.16415	-1.34613
μ [Debye]			13.88129

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1406.21002538	Eh
Final Single Point Energy	-1406.30091153
Nuclear Repulsion	1947.03054697	Eh
Zero point vibrational energy	0.31083477	Eh
Dispersion correction	-0.085187864	Eh


Total enthalpy	-1405.96612549	Eh
Final Gibbs free energy	-1406.0309631	Eh

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