/GSH GSH-H_tc_099_OptFreq

Title:	/GSH GSH-H_tc_099_OptFreq
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/302744
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_tc_099_OptFreq
N	-1.336879	1.597066	-3.082658
H	-1.032406	1.632222	-4.043164
C	-2.491219	2.391078	-2.725180
H	-3.278078	2.217726	-3.463434
C	-2.234119	3.890971	-2.679404
O	-2.590321	4.605662	-1.783973
C	-0.461814	0.990303	-2.250324
C	-0.773681	1.004446	-0.735999
O	0.513085	0.390685	-2.678093
N	-0.008350	-0.065592	-0.110625
H	-1.818211	0.713890	-0.603901
C	-0.590107	2.388986	-0.069253
H	-0.395815	-0.979631	-0.271680
H	-1.557324	2.886506	-0.003622
H	-0.231689	2.239446	0.946253
O	-1.608647	4.316337	-3.786248
H	-1.459073	5.266750	-3.694397
H	-2.886543	2.095525	-1.758060
S	0.459271	3.583752	-0.922868
H	1.602173	2.910377	-0.763745
C	1.347935	-0.037033	-0.005456
O	2.017990	0.971369	0.085883
C	2.047110	-1.394694	-0.044351
H	2.688589	-1.471583	0.835660
H	1.347324	-2.229733	-0.036290
C	2.887511	-1.369836	-1.323118
H	3.451331	-0.432086	-1.309583
H	2.230052	-1.340918	-2.197323
C	3.893727	-2.511651	-1.460546
H	4.565997	-2.554875	-0.603629
N	4.711453	-2.269594	-2.708204
H	4.316715	-2.896892	-3.430884
H	4.642906	-1.297877	-3.011783
C	3.249094	-3.874387	-1.701690
O	3.234037	-4.375414	-2.798335
O	2.728142	-4.390930	-0.604287
H	2.322316	-5.246335	-0.812171
H	5.695429	-2.507135	-2.587831

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	1.445941
N1	C7	1.351547
N1	H2	1.008222
C3	C5	1.522457
C3	H4	1.092802
C3	H18	1.085796
C5	O16	1.340617
C5	O6	1.199775
C7	C8	1.546170
C7	O9	1.221866
C8	C12	1.547644
C8	N10	1.456642
C8	H11	1.092207
N10	C21	1.360656
N10	H13	1.005751
C12	S19	1.804804
C12	H14	1.089652
C12	H15	1.087234
O16	H17	0.966485
S19	H20	1.336031
C21	C23	1.527613
C21	O22	1.214163
C23	C26	1.530404
C23	H24	1.091708
C23	H25	1.089521
C26	C29	1.528103
C26	H27	1.094281
C26	H28	1.094223
C29	C34	1.526680
C29	N31	1.511264
C29	H30	1.090010
N31	H32	1.035175
N31	H33	1.020340
N31	H38	1.019374
C34	O36	1.320038
C34	O35	1.205772
O36	H37	0.969344

Total SCF energy

	Value	Units
Total Energy	-1406.20785977	Eh
Nuclear Repulsion	1817.24565250	Eh
Electronic Energy	-3223.45351228	Eh
One Electron Energy	-5520.93612557	Eh
Two Electron Energy	2297.48261329	Eh
Potential Energy	-2806.84451836	Eh
Kinetic Energy	1400.63665858	Eh
Virial Ratio	2.00397762
Dispersion correction	-0.080190150	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	6.17606	-2.12088	4.05518
y	-9.02849	3.64581	-5.38268
z	1.10087	-2.37301	-1.27214
μ [Debye]			17.43238

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1406.20785977	Eh
Final Single Point Energy	-1406.29284623
Nuclear Repulsion	1817.2456525	Eh
Zero point vibrational energy	0.31080709	Eh
Dispersion correction	-0.080190150	Eh


Total enthalpy	-1405.95744131	Eh
Final Gibbs free energy	-1406.02403702	Eh

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