/GSH GSH-H_cc_072_OptFreq

Title:	/GSH GSH-H_cc_072_OptFreq
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/303433
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_072_OptFreq
N	-1.933203	-0.878297	-2.094386
H	-2.813753	-0.718121	-2.562718
C	-0.752604	-0.422167	-2.803088
H	-1.044713	-0.169506	-3.825147
C	0.314759	-1.492563	-2.918615
O	1.473240	-1.238152	-3.172461
C	-2.132103	-0.953550	-0.715806
C	-0.915550	-1.112777	0.218913
O	-3.257568	-0.980223	-0.284695
N	0.006234	-0.005133	0.064508
H	-0.400656	-2.029171	-0.073472
C	-1.407701	-1.278695	1.659771
H	-0.352765	0.913300	0.288859
H	-1.971662	-0.402095	1.974270
H	-2.090586	-2.124754	1.717559
O	-0.070470	-2.745750	-2.713238
H	-1.023532	-2.745872	-2.517847
H	-0.285980	0.460439	-2.371170
S	-0.075067	-1.617778	2.830056
H	0.383033	-0.365668	2.942435
C	1.379707	-0.034861	0.076699
O	2.012871	0.994612	0.171993
C	2.091146	-1.372349	-0.070787
H	2.141748	-1.821627	0.923968
H	1.513227	-2.066209	-0.680683
C	3.489077	-1.143744	-0.647339
H	4.137260	-0.707971	0.110868
H	3.449223	-0.424446	-1.466341
C	4.149818	-2.424885	-1.156244
H	5.188802	-2.224861	-1.417238
N	3.452130	-2.964949	-2.375850
H	2.704788	-2.322412	-2.734546
H	4.105627	-3.148597	-3.133618
C	4.101773	-3.551556	-0.129461
O	3.472805	-4.562957	-0.314780
O	4.800012	-3.259292	0.954443
H	4.735285	-3.990335	1.586584
H	3.024937	-3.861841	-2.100937

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	1.450561
N1	C7	1.394886
N1	H2	1.010128
C3	C5	1.516034
C3	H4	1.092598
C3	H18	1.087789
C5	O16	1.327049
C5	O6	1.212947
C7	C8	1.542418
C7	O9	1.205504
C8	C12	1.531605
C8	N10	1.449276
C8	H11	1.091047
N10	C21	1.373849
N10	H13	1.011303
C12	S19	1.805674
C12	H15	1.088801
C12	H14	1.088756
O16	H17	0.972885
S19	H20	1.338008
C21	C23	1.522095
C21	O22	1.212350
C23	C26	1.529341
C23	H24	1.092680
C23	H25	1.089681
C26	C29	1.528687
C26	H28	1.090753
C26	H27	1.088539
C29	C34	1.525116
C29	N31	1.505283
C29	H30	1.089778
N31	H32	1.048826
N31	H38	1.030770
N31	H33	1.017348
C34	O36	1.322045
C34	O35	1.205353
O36	H37	0.968615

Total SCF energy

	Value	Units
Total Energy	-1406.22479781	Eh
Nuclear Repulsion	1907.53200322	Eh
Electronic Energy	-3313.75680103	Eh
One Electron Energy	-5697.91651957	Eh
Two Electron Energy	2384.15971855	Eh
Potential Energy	-2806.86323685	Eh
Kinetic Energy	1400.63843903	Eh
Virial Ratio	2.00398844
Dispersion correction	-0.083382742	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	3.74319	-1.76442	1.97877
y	0.66539	-2.10336	-1.43797
z	-4.55391	1.97508	-2.57883
μ [Debye]			9.03452

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1406.22479781	Eh
Final Single Point Energy	-1406.31351163
Nuclear Repulsion	1907.53200322	Eh
Zero point vibrational energy	0.31089768	Eh
Dispersion correction	-0.083382742	Eh


Total enthalpy	-1405.97888331	Eh
Final Gibbs free energy	-1406.04416815	Eh

Report data

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