/GSH GSH-H_cc_371_OptFreq

Title:	/GSH GSH-H_cc_371_OptFreq
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/303142
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_371_OptFreq
N	-2.102911	-0.966161	-0.769862
H	-2.176538	-0.379292	-1.587133
C	-2.579517	-2.319902	-0.905027
H	-2.965263	-2.716017	0.036520
C	-1.516406	-3.290997	-1.399895
O	-0.331678	-3.074061	-1.387929
C	-1.183407	-0.499253	0.122204
C	-0.959541	-1.320609	1.402888
O	-0.607631	0.554915	-0.048126
N	0.189011	-0.824499	2.132576
H	-0.801608	-2.368370	1.140451
C	-2.195530	-1.234694	2.316647
H	-0.030350	-0.242829	2.934047
H	-3.088684	-1.515663	1.763874
H	-2.081476	-1.938086	3.142479
O	-2.067335	-4.431878	-1.815097
H	-1.363828	-5.034112	-2.093754
H	-3.419645	-2.334171	-1.598607
S	-2.441686	0.376834	3.098147
H	-2.505738	1.101577	1.973390
C	1.439984	-0.705229	1.694275
O	2.278261	-0.091413	2.387049
C	1.882067	-1.362377	0.407006
H	2.631076	-2.107345	0.695999
H	1.078487	-1.914636	-0.072832
C	2.456177	-0.394273	-0.644908
H	1.649585	0.215139	-1.051639
H	2.844206	-1.005966	-1.460471
C	3.551954	0.582996	-0.192519
H	4.232116	0.772536	-1.026293
N	4.353457	0.045198	0.949346
H	3.598427	-0.096758	1.741076
H	4.815749	-0.827263	0.709631
C	2.999226	1.958493	0.193101
O	2.058625	2.462387	-0.336303
O	3.762873	2.544547	1.134612
H	3.401255	3.422025	1.320329
H	5.047779	0.721774	1.258968

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	1.441540
N1	C7	1.363551
N1	H2	1.008845
C3	C5	1.522539
C3	H4	1.091887
C3	H18	1.089528
C5	O16	1.333239
C5	O6	1.204485
C7	C8	1.537821
C7	O9	1.213178
C8	C12	1.539482
C8	N10	1.448358
C8	H11	1.091613
N10	C21	1.330889
N10	H13	1.014305
C12	S19	1.807860
C12	H15	1.090764
C12	H14	1.087302
O16	H17	0.967087
S19	H20	1.339565
C21	C23	1.511404
C21	O22	1.248765
C23	C26	1.540568
C23	H24	1.095221
C23	H25	1.086727
C26	C29	1.536372
C26	H28	1.090815
C26	H27	1.089681
C29	C34	1.531732
C29	N31	1.495155
C29	H30	1.092577
N31	H32	1.103204
N31	H38	1.017695
N31	H33	1.016054
C34	O36	1.346499
C34	O35	1.191179
O36	H37	0.967071

Total SCF energy

	Value	Units
Total Energy	-1406.24132029	Eh
Nuclear Repulsion	1904.86427731	Eh
Electronic Energy	-3311.10559760	Eh
One Electron Energy	-5694.39284352	Eh
Two Electron Energy	2383.28724591	Eh
Potential Energy	-2807.73176873	Eh
Kinetic Energy	1401.49044843	Eh
Virial Ratio	2.00338987
Dispersion correction	-0.082330174	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	5.12050	-2.52760	2.59290
y	-6.24678	4.73722	-1.50956
z	-2.33660	1.68190	-0.65470
μ [Debye]			7.80566

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1406.24132029	Eh
Final Single Point Energy	-1406.32510867
Nuclear Repulsion	1904.86427731	Eh
Zero point vibrational energy	0.31009183	Eh
Dispersion correction	-0.082330174	Eh


Total enthalpy	-1405.99225912	Eh
Final Gibbs free energy	-1406.05995825	Eh

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