/GSH GSH-H_cc_370_OptFreq

Title:	/GSH GSH-H_cc_370_OptFreq
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/303143
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_cc_370_OptFreq
N	-3.412976	-1.071514	0.087094
H	-4.271801	-0.576319	0.275526
C	-3.524502	-2.453145	-0.302468
H	-4.325777	-2.562821	-1.035009
C	-3.816141	-3.387047	0.865841
O	-3.771967	-3.075363	2.023670
C	-2.312602	-0.346424	0.387078
C	-0.932449	-1.020672	0.312386
O	-2.383933	0.817118	0.740083
N	-0.008932	0.072081	0.071370
H	-0.896209	-1.724020	-0.520376
C	-0.704469	-1.796021	1.643251
H	-0.430323	0.984979	0.222678
H	-1.660160	-2.162078	2.013649
H	-0.077851	-2.671902	1.474379
O	-4.116372	-4.612552	0.419315
H	-4.297290	-5.177915	1.182750
H	-2.619139	-2.803421	-0.798475
S	0.128135	-0.872440	2.947541
H	-0.767331	0.117999	3.051412
C	1.313971	0.046991	0.007807
O	1.943822	1.128019	0.002503
C	2.044422	-1.267286	-0.138848
H	1.384294	-2.099323	0.088846
H	2.299519	-1.368513	-1.197448
C	3.304884	-1.404012	0.729640
H	3.585842	-2.456709	0.738803
H	3.077091	-1.127426	1.762287
C	4.550382	-0.639534	0.274447
H	5.400437	-0.967416	0.878805
N	4.393504	0.833249	0.459774
H	3.326062	1.072179	0.198860
H	4.545438	1.096009	1.430178
C	4.931004	-0.964918	-1.168366
O	4.723710	-2.025392	-1.677829
O	5.560702	0.062250	-1.763042
H	5.825169	-0.205654	-2.654663
H	5.046497	1.350057	-0.125803

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	1.439827
N1	C7	1.351506
N1	H2	1.009111
C3	C5	1.523868
C3	H4	1.091186
C3	H18	1.090137
C5	O16	1.338427
C5	O6	1.199861
C7	C8	1.537859
C7	O9	1.218003
C8	C12	1.557030
C8	N10	1.450890
C8	H11	1.090644
N10	C21	1.324667
N10	H13	1.016783
C12	S19	1.802055
C12	H15	1.090108
C12	H14	1.088365
O16	H17	0.967057
S19	H20	1.339260
C21	C23	1.510758
C21	O22	1.251144
C23	C26	1.536792
C23	H25	1.093597
C23	H24	1.086232
C26	C29	1.530651
C26	H28	1.093046
C26	H27	1.089584
C29	C34	1.527238
C29	N31	1.492664
C29	H30	1.093320
N31	H32	1.124543
N31	H38	1.018033
N31	H33	1.016765
C34	O36	1.343590
C34	O35	1.194625
O36	H37	0.967834

Total SCF energy

	Value	Units
Total Energy	-1406.23628424	Eh
Nuclear Repulsion	1801.59001526	Eh
Electronic Energy	-3207.82629950	Eh
One Electron Energy	-5487.73220297	Eh
Two Electron Energy	2279.90590347	Eh
Potential Energy	-2806.87021083	Eh
Kinetic Energy	1400.63392659	Eh
Virial Ratio	2.00399987
Dispersion correction	-0.080015484	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	7.49451	-4.23360	3.26091
y	-1.68209	1.64736	-0.03473
z	-1.09467	0.07232	-1.02235
μ [Debye]			8.68683

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1406.23628424	Eh
Final Single Point Energy	-1406.320843
Nuclear Repulsion	1801.59001526	Eh
Zero point vibrational energy	0.30908356	Eh
Dispersion correction	-0.080015484	Eh


Total enthalpy	-1405.98867566	Eh
Final Gibbs free energy	-1406.05489099	Eh

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