/GSH GSH-H_tc_319_OptFreq

Title:	/GSH GSH-H_tc_319_OptFreq
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/302534
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_319_OptFreq
N	-2.851410	-0.169140	-0.194684
H	-3.809262	-0.196975	0.121971
C	-2.563071	-0.957514	-1.375468
H	-3.446035	-1.002964	-2.012013
C	-2.116724	-2.370531	-1.036320
O	-1.183387	-2.633853	-0.310825
C	-2.217596	0.945229	0.302862
C	-0.729213	1.210193	0.064764
O	-2.828879	1.732151	0.992511
N	0.050677	0.001407	-0.159525
H	-0.401845	1.662175	1.005068
C	-0.526240	2.296965	-0.999888
H	-0.401066	-0.902360	-0.073210
H	-1.080770	3.182505	-0.694798
H	0.529580	2.555345	-1.026529
O	-2.844520	-3.302077	-1.650395
H	-2.498276	-4.171777	-1.407325
H	-1.768195	-0.490028	-1.958863
S	-0.975604	1.859127	-2.695251
H	-2.285719	2.116388	-2.600439
C	1.393624	0.020795	-0.065228
O	2.065092	1.036407	0.027451
C	2.057778	-1.359747	-0.045328
H	2.076430	-1.679954	1.001062
H	1.460111	-2.091404	-0.587323
C	3.476388	-1.236647	-0.591838
H	3.853069	-0.260469	-0.269600
H	3.468066	-1.244248	-1.686497
C	4.435268	-2.313053	-0.086924
H	4.462203	-2.334835	1.002234
N	5.822791	-2.004641	-0.597965
H	5.943735	-2.565555	-1.457624
H	5.929735	-1.011000	-0.802817
C	4.131233	-3.698612	-0.649895
O	4.767840	-4.153456	-1.567359
O	3.116463	-4.279200	-0.039108
H	2.939644	-5.139558	-0.448632
H	6.552349	-2.283983	0.057573

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	1.448766
N1	C7	1.375169
N1	H2	1.009220
C3	C5	1.520153
C3	H18	1.091202
C3	H4	1.089441
C5	O16	1.332124
C5	O6	1.211115
C7	C8	1.530418
C7	O9	1.211829
C8	C12	1.534847
C8	N10	1.455918
C8	H11	1.093448
N10	C21	1.346393
N10	H13	1.014060
C12	S19	1.807729
C12	H14	1.088469
C12	H15	1.087302
O16	H17	0.967133
S19	H20	1.338497
C21	C23	1.532120
C21	O22	1.221035
C23	C26	1.525215
C23	H24	1.094446
C23	H25	1.089168
C26	C29	1.527429
C26	H27	1.094828
C26	H28	1.094717
C29	C34	1.526154
C29	N31	1.510464
C29	H30	1.089709
N31	H32	1.033569
N31	H33	1.020159
N31	H38	1.019812
C34	O36	1.319053
C34	O35	1.205774
O36	H37	0.969119

Total SCF energy

	Value	Units
Total Energy	-1406.21202215	Eh
Nuclear Repulsion	1796.61301490	Eh
Electronic Energy	-3202.82503706	Eh
One Electron Energy	-5478.90126156	Eh
Two Electron Energy	2276.07622450	Eh
Potential Energy	-2806.83170134	Eh
Kinetic Energy	1400.61967918	Eh
Virial Ratio	2.00399276
Dispersion correction	-0.077322789	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	10.90846	-4.87079	6.03767
y	-0.69901	-3.12553	-3.82454
z	0.27868	-0.45631	-0.17762
μ [Debye]			18.17202

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1406.21202215	Eh
Final Single Point Energy	-1406.2947452
Nuclear Repulsion	1796.6130149	Eh
Zero point vibrational energy	0.31043206	Eh
Dispersion correction	-0.077322789	Eh


Total enthalpy	-1405.95910529	Eh
Final Gibbs free energy	-1406.02626048	Eh

Report data

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