/GSH GSH-H_cc_213_OptFreq

Title:	/GSH GSH-H_cc_213_OptFreq
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/303294
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_213_OptFreq
N	-2.577628	-1.854638	-1.691641
H	-3.273076	-1.562378	-2.360750
C	-2.178425	-3.239211	-1.705095
H	-2.043121	-3.631008	-0.692306
C	-0.880538	-3.500923	-2.460238
O	0.015900	-2.705170	-2.580786
C	-1.973881	-0.821805	-1.051303
C	-0.893278	-1.142387	-0.009411
O	-2.306943	0.333462	-1.221556
N	0.009694	-0.009200	0.001307
H	-0.340884	-2.037461	-0.268728
C	-1.571684	-1.330736	1.354513
H	-0.444103	0.894274	-0.073246
H	-2.173812	-0.456226	1.599405
H	-2.249237	-2.185032	1.311903
O	-0.841836	-4.750083	-2.928484
H	0.007152	-4.888633	-3.370275
H	-2.975333	-3.831263	-2.151386
S	-0.409706	-1.672920	2.696074
H	-0.065472	-0.403661	2.938569
C	1.338101	-0.001493	-0.045959
O	1.938467	1.092623	-0.033944
C	2.081243	-1.320535	-0.115038
H	1.960347	-1.827925	0.846347
H	1.586428	-1.944884	-0.860817
C	3.557546	-1.225474	-0.510202
H	3.667288	-0.674834	-1.448858
H	3.905298	-2.241057	-0.702293
C	4.508231	-0.621679	0.533488
H	4.278938	-1.008104	1.527429
N	4.391534	0.862787	0.553553
H	5.054241	1.243862	-0.127056
H	3.351433	1.098358	0.287240
C	5.957408	-0.944887	0.185115
O	6.712405	-0.122435	-0.260215
O	6.246846	-2.221718	0.409343
H	7.165118	-2.386689	0.150261
H	4.635187	1.256004	1.458907

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	1.441037
N1	C7	1.356940
N1	H2	1.008350
C3	C5	1.524219
C3	H4	1.094328
C3	H18	1.088468
C5	O16	1.334598
C5	O6	1.204722
C7	C8	1.534931
C7	O9	1.214314
C8	C12	1.534926
C8	N10	1.448995
C8	H11	1.083301
N10	C21	1.329270
N10	H13	1.013783
C12	S19	1.807503
C12	H15	1.091199
C12	H14	1.089632
O16	H17	0.967035
S19	H20	1.337281
C21	C23	1.515554
C21	O22	1.248068
C23	C26	1.531229
C23	H24	1.093765
C23	H25	1.091256
C26	C29	1.535467
C26	H27	1.093765
C26	H28	1.090522
C29	C34	1.525104
C29	N31	1.489181
C29	H30	1.090788
N31	H33	1.099194
N31	H32	1.023537
N31	H38	1.016687
C34	O36	1.328288
C34	O35	1.201984
O36	H37	0.968278

Total SCF energy

	Value	Units
Total Energy	-1406.24957880	Eh
Nuclear Repulsion	1797.78022636	Eh
Electronic Energy	-3204.02980515	Eh
One Electron Energy	-5479.97010837	Eh
Two Electron Energy	2275.94030321	Eh
Potential Energy	-2806.89983332	Eh
Kinetic Energy	1400.65025452	Eh
Virial Ratio	2.00399766
Dispersion correction	-0.078180013	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	2.04668	0.31241	2.35909
y	-1.34143	0.46396	-0.87747
z	2.58004	-1.97028	0.60977
μ [Debye]			6.58275

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1406.2495788	Eh
Final Single Point Energy	-1406.33218742
Nuclear Repulsion	1797.78022636	Eh
Zero point vibrational energy	0.30940344	Eh
Dispersion correction	-0.078180013	Eh


Total enthalpy	-1405.99920558	Eh
Final Gibbs free energy	-1406.06578709	Eh

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