/GSH GSH-H_cc_121_OptFreq

Title:	/GSH GSH-H_cc_121_OptFreq
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/303384
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_121_OptFreq
N	-1.002626	-1.059197	-2.698547
H	-0.989462	-1.651713	-3.514693
C	-0.952527	0.357363	-2.919471
H	-1.530592	0.595959	-3.817568
C	0.453742	0.904015	-3.117944
O	1.445711	0.217668	-3.141244
C	-0.945719	-1.786972	-1.543250
C	-0.888485	-1.126134	-0.152026
O	-0.952463	-2.999824	-1.582436
N	0.009189	0.006112	-0.040015
H	-0.520651	-1.939587	0.470987
C	-2.283526	-0.804630	0.408694
H	-0.407642	0.926915	-0.014013
H	-2.956845	-1.613150	0.126259
H	-2.236441	-0.788212	1.495671
O	0.555585	2.224993	-3.265031
H	-0.302122	2.664302	-3.233356
H	-1.432636	0.900161	-2.104481
S	-3.045001	0.748350	-0.138460
H	-2.719084	1.488529	0.926625
C	1.356370	-0.002601	-0.031306
O	1.968390	1.070311	-0.016791
C	2.098312	-1.326791	0.011118
H	2.677987	-1.300481	0.938397
H	1.411635	-2.166727	0.085919
C	3.034517	-1.619647	-1.172232
H	2.472042	-1.644265	-2.106073
H	3.435990	-2.620601	-1.017047
C	4.242775	-0.693079	-1.326140
H	4.744969	-0.570221	-0.362656
N	3.853954	0.665627	-1.796348
H	3.208948	0.600021	-2.597894
H	3.298704	1.115207	-1.034190
C	5.277956	-1.212414	-2.319255
O	5.709191	-0.536729	-3.214218
O	5.648419	-2.459491	-2.045908
H	6.324768	-2.730154	-2.683387
H	4.674264	1.198705	-2.079792

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	1.434559
N1	C7	1.366604
N1	H2	1.008634
C3	C5	1.521779
C3	H4	1.094379
C3	H18	1.090570
C5	O16	1.333038
C5	O6	1.206490
C7	C8	1.541261
C7	O9	1.213504
C8	C12	1.537502
C8	N10	1.449257
C8	H11	1.088647
N10	C21	1.347237
N10	H13	1.011090
C12	S19	1.814103
C12	H14	1.089418
C12	H15	1.088120
O16	H17	0.964187
S19	H20	1.337345
C21	C23	1.518472
C21	O22	1.235281
C23	C26	1.537063
C23	H24	1.093875
C23	H25	1.087480
C26	C29	1.530393
C26	H27	1.090433
C26	H28	1.089574
C29	C34	1.525643
C29	N31	1.489416
C29	H30	1.093432
N31	H33	1.044658
N31	H32	1.030928
N31	H38	1.018539
C34	O36	1.329347
C34	O35	1.201446
O36	H37	0.968032

Total SCF energy

	Value	Units
Total Energy	-1406.23826871	Eh
Nuclear Repulsion	1898.87840396	Eh
Electronic Energy	-3305.11667266	Eh
One Electron Energy	-5680.96133014	Eh
Two Electron Energy	2375.84465748	Eh
Potential Energy	-2806.89952990	Eh
Kinetic Energy	1400.66126119	Eh
Virial Ratio	2.00398170
Dispersion correction	-0.082739335	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	0.20848	0.68284	0.89132
y	-0.71668	1.75998	1.04330
z	5.12071	-4.81278	0.30793
μ [Debye]			3.57459

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1406.23826871	Eh
Final Single Point Energy	-1406.32604207
Nuclear Repulsion	1898.87840396	Eh
Zero point vibrational energy	0.31106291	Eh
Dispersion correction	-0.082739335	Eh


Total enthalpy	-1405.99097993	Eh
Final Gibbs free energy	-1406.05663736	Eh

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