/GSH GSH-H_ct_140_OptFreq

Title:	/GSH GSH-H_ct_140_OptFreq
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/302993
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_ct_140_OptFreq
N	-2.109390	-1.186303	-1.883685
H	-2.449386	-0.254644	-1.724336
C	-2.431746	-1.860566	-3.128649
H	-3.030179	-1.186919	-3.742079
C	-3.219505	-3.167454	-2.978821
O	-3.233928	-3.963183	-3.870221
C	-1.316286	-1.776090	-0.973097
C	-1.010506	-1.009751	0.323518
O	-0.847827	-2.894544	-1.156573
N	-0.047567	0.066146	0.128689
H	-0.592268	-1.763440	0.989197
C	-2.265901	-0.458784	0.997438
H	-0.366458	1.018000	0.232721
H	-2.004831	-0.058098	1.976633
H	-2.699804	0.362761	0.421262
O	-3.917806	-3.353347	-1.851497
H	-3.759232	-2.662744	-1.192623
H	-1.526418	-2.109632	-3.680126
S	-3.581646	-1.688110	1.148549
H	-2.867706	-2.608787	1.809354
C	1.315699	-0.048062	0.050377
O	2.042715	0.918907	0.073342
C	1.889884	-1.455962	-0.066914
H	1.174531	-2.122513	-0.549055
H	2.759559	-1.351057	-0.718925
C	2.305944	-1.997774	1.311937
H	1.567482	-1.741300	2.072921
H	3.250131	-1.553583	1.634464
C	2.395712	-3.525089	1.332274
H	2.735735	-3.891205	2.300766
N	3.390947	-4.005088	0.298498
H	3.053132	-3.770448	-0.637938
H	4.304412	-3.572094	0.441310
C	1.014000	-4.103336	1.022473
O	0.091370	-3.920031	1.757371
O	0.987458	-4.729185	-0.155179
H	0.067617	-4.769588	-0.472690
H	3.499399	-5.020096	0.325367

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	1.452060
N1	C7	1.343887
N1	H2	1.004479
C3	C5	1.533287
C3	H4	1.090054
C3	H18	1.088935
C5	O16	1.339044
C5	O6	1.194984
C7	C8	1.536876
C7	O9	1.226400
C8	C12	1.527661
C8	N10	1.456971
C8	H11	1.089082
N10	C21	1.370281
N10	H13	1.009228
C12	S19	1.807004
C12	H15	1.093246
C12	H14	1.089738
O16	H17	0.967571
S19	H20	1.339410
C21	C23	1.525001
C21	O22	1.210004
C23	C26	1.538797
C23	H25	1.091997
C23	H24	1.090174
C26	C29	1.530086
C26	H28	1.092162
C26	H27	1.090964
C29	C34	1.529534
C29	N31	1.513137
C29	H30	1.089786
N31	H32	1.022784
N31	H38	1.021139
N31	H33	1.020930
C34	O36	1.333887
C34	O35	1.193701
O36	H37	0.973937

Total SCF energy

	Value	Units
Total Energy	-1406.19579599	Eh
Nuclear Repulsion	1905.44345761	Eh
Electronic Energy	-3311.63925360	Eh
One Electron Energy	-5693.39577443	Eh
Two Electron Energy	2381.75652083	Eh
Potential Energy	-2806.78864475	Eh
Kinetic Energy	1400.59284876	Eh
Virial Ratio	2.00400041
Dispersion correction	-0.082422121	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	13.32303	-7.96478	5.35825
y	2.58722	-3.27881	-0.69158
z	4.49836	-2.56300	1.93536
μ [Debye]			14.58707

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1406.19579599	Eh
Final Single Point Energy	-1406.28650598
Nuclear Repulsion	1905.44345761	Eh
Zero point vibrational energy	0.3101972	Eh
Dispersion correction	-0.082422121	Eh


Total enthalpy	-1405.95228285	Eh
Final Gibbs free energy	-1406.01802214	Eh

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