/GSH GSH-H_cc_264_OptFreq

Title:	/GSH GSH-H_cc_264_OptFreq
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/303243
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_264_OptFreq
N	-2.450244	-0.451836	-1.681901
H	-3.379972	-0.176972	-1.958176
C	-1.516028	-0.838722	-2.700517
H	-1.782632	-0.342351	-3.637017
C	-1.466829	-2.326924	-3.009175
O	-0.491684	-2.865863	-3.500278
C	-2.307582	-0.646264	-0.337858
C	-0.924825	-1.104959	0.172585
O	-3.217984	-0.432436	0.430483
N	-0.002679	0.010273	0.032117
H	-0.585662	-1.921605	-0.464846
C	-1.067177	-1.637361	1.599820
H	-0.371965	0.947252	0.102415
H	-0.087730	-1.805343	2.044397
H	-1.606396	-0.923507	2.218203
O	-2.583518	-2.969582	-2.719078
H	-2.496255	-3.897261	-2.979516
H	-0.505877	-0.507491	-2.461921
S	-1.912991	-3.238490	1.669906
H	-3.117509	-2.798459	1.286518
C	1.372572	-0.031554	-0.035434
O	2.020279	0.983054	-0.150459
C	2.040794	-1.400532	0.022728
H	3.074639	-1.223737	0.312225
H	1.584874	-2.004723	0.803029
C	1.977373	-2.116632	-1.334556
H	2.793034	-1.765361	-1.971250
H	1.052010	-1.867138	-1.852424
C	2.044669	-3.650025	-1.241745
H	3.030249	-4.000288	-0.938637
N	1.746787	-4.203780	-2.612123
H	0.830885	-3.839564	-2.952242
H	2.460441	-3.907435	-3.278268
C	1.026239	-4.172595	-0.232578
O	1.301609	-4.331836	0.919277
O	-0.189308	-4.320753	-0.772128
H	-0.853593	-4.332547	-0.038864
H	1.715620	-5.222919	-2.613725

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	1.435277
N1	C7	1.365506
N1	H2	1.008103
C3	C5	1.520669
C3	H4	1.092929
C3	H18	1.089517
C5	O16	1.320666
C5	O6	1.217598
C7	C8	1.543687
C7	O9	1.210331
C8	C12	1.529940
C8	N10	1.453901
C8	H11	1.090074
N10	C21	1.377544
N10	H13	1.009576
C12	S19	1.812161
C12	H14	1.088661
C12	H15	1.087540
O16	H17	0.967487
S19	H20	1.338461
C21	C23	1.524469
C21	O22	1.209208
C23	C26	1.535917
C23	H24	1.088072
C23	H25	1.087097
C26	C29	1.537673
C26	H27	1.092737
C26	H28	1.089372
C29	C34	1.526007
C29	N31	1.507751
C29	H30	1.089003
N31	H32	1.042694
N31	H33	1.020231
N31	H38	1.019617
C34	O36	1.338140
C34	O35	1.194971
O36	H37	0.989490

Total SCF energy

	Value	Units
Total Energy	-1406.20921643	Eh
Nuclear Repulsion	1986.34115919	Eh
Electronic Energy	-3392.55037562	Eh
One Electron Energy	-5854.84343448	Eh
Two Electron Energy	2462.29305886	Eh
Potential Energy	-2806.84486034	Eh
Kinetic Energy	1400.63564391	Eh
Virial Ratio	2.00397932
Dispersion correction	-0.086922192	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	7.47440	-6.06616	1.40824
y	-1.67868	-1.19630	-2.87499
z	-6.25501	2.48680	-3.76821
μ [Debye]			12.56792

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1406.20921643	Eh
Final Single Point Energy	-1406.30260703
Nuclear Repulsion	1986.34115919	Eh
Zero point vibrational energy	0.31119932	Eh
Dispersion correction	-0.086922192	Eh


Total enthalpy	-1405.96748176	Eh
Final Gibbs free energy	-1406.03193548	Eh

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