/GSH GSH-H_tt_001_OptFreq

Title:	/GSH GSH-H_tt_001_OptFreq
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/302477
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_tt_001_OptFreq
N	-0.715143	2.305297	2.790572
H	-1.298911	2.970729	2.305474
C	-0.579935	2.407935	4.222752
H	-1.226195	3.203062	4.591187
C	0.837243	2.678316	4.692250
O	1.845671	2.526160	4.043350
C	-0.303169	1.215054	2.122163
C	-0.647451	1.164217	0.614108
O	0.312563	0.304060	2.661681
N	0.050709	0.027505	0.043405
H	-0.259971	2.065805	0.140740
C	-2.152262	1.045744	0.343158
H	-0.362780	-0.875689	0.210701
H	-2.300585	0.718017	-0.684733
H	-2.606565	0.296930	0.995739
O	0.837909	3.086372	5.958072
H	1.752200	3.217217	6.245176
H	-0.891875	1.478480	4.708416
S	-3.085410	2.571544	0.615447
H	-2.649014	3.218943	-0.471917
C	1.402034	0.070598	0.020754
O	2.005076	1.142036	0.054586
C	2.141951	-1.250256	-0.006219
H	1.500074	-2.048579	0.371449
H	2.379910	-1.489190	-1.045828
C	3.442767	-1.194762	0.803451
H	4.170732	-0.546977	0.309767
H	3.870199	-2.197016	0.821621
C	3.264843	-0.725965	2.259710
H	2.317324	-1.079791	2.665564
N	3.280447	0.764670	2.362050
H	3.023125	1.168336	1.442360
H	2.599018	1.136928	3.038574
C	4.405334	-1.220372	3.139476
O	5.236131	-0.485523	3.605697
O	4.366151	-2.538431	3.303602
H	5.117943	-2.808063	3.850345
H	4.215094	1.056968	2.661949

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	1.442205
N1	C7	1.343549
N1	H2	1.009408
C3	C5	1.517211
C3	H18	1.094104
C3	H4	1.088863
C5	O16	1.329968
C5	O6	1.208780
C7	C8	1.547690
C7	O9	1.224792
C8	C12	1.533592
C8	N10	1.450946
C8	H11	1.089532
N10	C21	1.352202
N10	H13	1.007333
C12	S19	1.809136
C12	H15	1.092234
C12	H14	1.089020
O16	H17	0.967201
S19	H20	1.338629
C21	C23	1.514219
C21	O22	1.229953
C23	C26	1.533221
C23	H25	1.092932
C23	H24	1.091769
C26	C29	1.540168
C26	H27	1.092375
C26	H28	1.089744
C29	C34	1.522874
C29	N31	1.494225
C29	H30	1.089818
N31	H32	1.036818
N31	H33	1.029857
N31	H38	1.024179
C34	O36	1.328816
C34	O35	1.203158
O36	H37	0.967895

Total SCF energy

	Value	Units
Total Energy	-1406.26706396	Eh
Nuclear Repulsion	1867.82267206	Eh
Electronic Energy	-3274.08973603	Eh
One Electron Energy	-5619.99353170	Eh
Two Electron Energy	2345.90379568	Eh
Potential Energy	-2806.96153514	Eh
Kinetic Energy	1400.69447118	Eh
Virial Ratio	2.00397845
Dispersion correction	-0.080562102	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	0.16684	0.22674	0.39358
y	-4.86757	3.95535	-0.91222
z	-5.71414	5.76356	0.04941
μ [Debye]			2.52841

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1406.26706396	Eh
Final Single Point Energy	-1406.35310263
Nuclear Repulsion	1867.82267206	Eh
Zero point vibrational energy	0.31127561	Eh
Dispersion correction	-0.080562102	Eh


Total enthalpy	-1406.01747726	Eh
Final Gibbs free energy	-1406.08275298	Eh

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