/GSH GSH-H_ct_255_OptFreq

Title:	/GSH GSH-H_ct_255_OptFreq
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/302885
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_ct_255_OptFreq
N	-1.484026	-1.498709	2.421762
H	-1.925450	-0.594006	2.420925
C	-1.508613	-2.264531	3.654764
H	-2.460547	-2.111993	4.158739
C	-0.415686	-1.840796	4.623264
O	-0.594486	-1.267128	5.652087
C	-0.995000	-1.975032	1.267923
C	-1.120058	-1.036162	0.056495
O	-0.473356	-3.090678	1.190538
N	-0.051006	-0.044669	0.040698
H	-2.038276	-0.464871	0.203719
C	-1.300691	-1.814985	-1.246122
H	-0.337957	0.921051	-0.011091
H	-1.396378	-1.097020	-2.060823
H	-0.450361	-2.454237	-1.469104
O	0.839019	-2.184654	4.194080
H	1.452402	-1.851972	4.865716
H	-1.396916	-3.318778	3.403482
S	-2.822210	-2.791083	-1.242971
H	-2.347425	-3.818426	-0.531267
C	1.303624	-0.183175	-0.151196
O	2.008912	0.793922	-0.267680
C	1.920713	-1.570221	-0.121249
H	1.173489	-2.355192	-0.186437
H	2.575512	-1.646446	-0.990282
C	2.756045	-1.691405	1.161120
H	2.213240	-1.281805	2.018422
H	3.665402	-1.101593	1.052021
C	3.147823	-3.135870	1.477590
H	3.461379	-3.656608	0.572601
N	1.967659	-3.869398	2.046434
H	1.769372	-3.528583	2.993479
H	1.089926	-3.680241	1.518149
C	4.321750	-3.168402	2.449079
O	5.441705	-2.940823	2.114629
O	3.931437	-3.441579	3.713322
H	4.716814	-3.431623	4.279730
H	2.128417	-4.873445	2.094499

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	1.451682
N1	C7	1.340662
N1	H2	1.006650
C3	C5	1.520537
C3	H18	1.089521
C3	H4	1.087859
C5	O16	1.369935
C5	O6	1.191445
C7	C8	1.537750
C7	O9	1.234004
C8	C12	1.528399
C8	N10	1.458143
C8	H11	1.091409
N10	C21	1.375147
N10	H13	1.008780
C12	S19	1.807705
C12	H14	1.090123
C12	H15	1.086934
O16	H17	0.968510
S19	H20	1.336928
C21	C23	1.518418
C21	O22	1.210669
C23	C26	1.535231
C23	H25	1.090775
C23	H24	1.085713
C26	C29	1.529746
C26	H27	1.094247
C26	H28	1.089363
C29	C34	1.524124
C29	N31	1.501477
C29	H30	1.090179
N31	H33	1.041768
N31	H32	1.025849
N31	H38	1.017970
C34	O36	1.351029
C34	O35	1.190776
O36	H37	0.968367

Total SCF energy

	Value	Units
Total Energy	-1406.21308847	Eh
Nuclear Repulsion	1864.72851168	Eh
Electronic Energy	-3270.94160015	Eh
One Electron Energy	-5612.66523879	Eh
Two Electron Energy	2341.72363864	Eh
Potential Energy	-2806.83374222	Eh
Kinetic Energy	1400.62065375	Eh
Virial Ratio	2.00399283
Dispersion correction	-0.080267061	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	0.21498	-0.11522	0.09977
y	-3.62572	1.48419	-2.14153
z	-2.81035	4.12566	1.31530
μ [Debye]			6.39307

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1406.21308847	Eh
Final Single Point Energy	-1406.30971409
Nuclear Repulsion	1864.72851168	Eh
Zero point vibrational energy	0.31086646	Eh
Dispersion correction	-0.080267061	Eh


Total enthalpy	-1405.96226418	Eh
Final Gibbs free energy	-1406.02907848	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License