/GSH GSH-H_tc_129_OptFreq

Title:	/GSH GSH-H_tc_129_OptFreq
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/302715
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_129_OptFreq
N	-0.877367	1.474573	2.468117
H	-1.085361	2.138822	3.198874
C	-1.131035	0.075791	2.740816
H	-1.572706	-0.010345	3.735562
C	0.137129	-0.773865	2.737177
O	0.142662	-1.951624	2.512077
C	-0.780912	2.092914	1.234792
C	-0.782574	1.262326	-0.062017
O	-0.716932	3.293915	1.156395
N	0.007651	0.035237	-0.013317
H	-0.328029	1.933951	-0.789646
C	-2.200983	0.909579	-0.518802
H	-0.467955	-0.852661	-0.027652
H	-2.133471	0.479212	-1.518359
H	-2.644652	0.167279	0.147651
O	1.274541	-0.104333	2.992161
H	1.065883	0.840609	3.048730
H	-1.838626	-0.380791	2.051464
S	-3.236576	2.397489	-0.554744
H	-4.300701	1.778578	-1.078711
C	1.343936	0.040031	-0.013867
O	1.973016	1.107200	0.031825
C	2.030262	-1.309403	-0.079959
H	1.367070	-2.065438	0.340224
H	2.160906	-1.554545	-1.139606
C	3.363042	-1.364823	0.680821
H	3.571010	-2.409095	0.923003
H	3.260607	-0.862749	1.644013
C	4.588682	-0.804499	-0.053553
H	5.487692	-1.024960	0.526086
N	4.502473	0.674919	-0.239671
H	4.793151	0.880540	-1.204185
H	3.468515	0.976363	-0.123257
C	4.763351	-1.389533	-1.462461
O	4.782629	-0.677982	-2.427756
O	4.872906	-2.710049	-1.559731
H	4.884664	-3.153018	-0.704490
H	5.085588	1.185680	0.416883

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	1.447516
N1	C7	1.383018
N1	H2	1.009205
C3	C5	1.526489
C3	H4	1.091793
C3	H18	1.088282
C5	O16	1.344246
C5	O6	1.199090
C7	C8	1.539998
C7	O9	1.205256
C8	C12	1.531329
C8	N10	1.460334
C8	H11	1.089557
N10	C21	1.336294
N10	H13	1.007358
C12	S19	1.813180
C12	H15	1.091793
C12	H14	1.090361
O16	H17	0.969357
S19	H20	1.337892
C21	C23	1.515382
C21	O22	1.239629
C23	C26	1.535630
C23	H25	1.095452
C23	H24	1.089939
C26	C29	1.534751
C26	H27	1.091974
C26	H28	1.091013
C29	C34	1.535512
C29	N31	1.493569
C29	H30	1.092155
N31	H33	1.083277
N31	H32	1.028135
N31	H38	1.015856
C34	O36	1.328618
C34	O35	1.199363
O36	H37	0.963222

Total SCF energy

	Value	Units
Total Energy	-1406.21933010	Eh
Nuclear Repulsion	1872.37157722	Eh
Electronic Energy	-3278.59090731	Eh
One Electron Energy	-5627.56278035	Eh
Two Electron Energy	2348.97187304	Eh
Potential Energy	-2806.84090407	Eh
Kinetic Energy	1400.62157397	Eh
Virial Ratio	2.00399662
Dispersion correction	-0.082917756	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	3.20287	-0.60317	2.59970
y	-5.93959	4.38690	-1.55270
z	1.85922	-1.04135	0.81787
μ [Debye]			7.97258

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1406.2193301	Eh
Final Single Point Energy	-1406.30729364
Nuclear Repulsion	1872.37157722	Eh
Zero point vibrational energy	0.3096893	Eh
Dispersion correction	-0.082917756	Eh


Total enthalpy	-1405.97376491	Eh
Final Gibbs free energy	-1406.03931239	Eh

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