/GSH GSH-H_ct_002_OptFreq

Title:	/GSH GSH-H_ct_002_OptFreq
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/303131
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_002_OptFreq
N	0.158275	0.734541	2.677667
H	0.487120	1.321051	1.923691
C	0.043987	1.391624	3.976736
H	0.841263	2.132784	4.053859
C	0.168064	0.465406	5.171944
O	-0.372805	0.661403	6.214623
C	-0.798209	-0.218823	2.377428
C	-0.906199	-0.688309	0.918574
O	-1.504874	-0.699693	3.229861
N	0.000022	0.006968	0.003244
H	-1.901232	-0.357239	0.612451
C	-0.961759	-2.227312	0.853921
H	-0.326632	0.940860	-0.208635
H	-1.994693	-2.534396	0.993310
H	-0.637464	-2.557766	-0.129791
O	1.023578	-0.579756	4.975170
H	0.986715	-1.098322	5.791475
H	-0.914407	1.899083	4.088943
S	0.004723	-3.095634	2.146167
H	0.421791	-4.101329	1.367824
C	1.383718	-0.002831	0.008706
O	2.005633	1.043244	-0.004106
C	2.090534	-1.332968	-0.077255
H	1.534071	-2.102141	0.451138
H	2.056328	-1.615387	-1.133480
C	3.550300	-1.294478	0.369670
H	4.143517	-0.679498	-0.305582
H	3.946854	-2.309126	0.313209
C	3.796798	-0.746456	1.785220
H	4.656475	-1.262305	2.215896
N	2.643141	-0.995125	2.710372
H	1.887148	-0.296935	2.609398
H	2.186721	-1.904777	2.560809
C	4.180441	0.732416	1.784241
O	5.058133	1.160617	1.104432
O	3.476839	1.451476	2.684505
H	3.801718	2.362258	2.643158
H	2.906535	-0.928662	3.692262

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	1.460274
N1	C7	1.383441
N1	H2	1.010254
C3	C5	1.517167
C3	H4	1.091291
C3	H18	1.090240
C5	O16	1.364913
C5	O6	1.190854
C7	C8	1.536338
C7	O9	1.207168
C8	C12	1.541362
C8	N10	1.463720
C8	H11	1.092433
N10	C21	1.383741
N10	H13	1.011805
C12	S19	1.832477
C12	H15	1.087224
C12	H14	1.086592
O16	H17	0.967793
S19	H20	1.338352
C21	C23	1.508722
C21	O22	1.217052
C23	C26	1.527135
C23	H25	1.093866
C23	H24	1.086498
C26	C29	1.537814
C26	H28	1.090850
C26	H27	1.089069
C29	C34	1.527824
C29	N31	1.499556
C29	H30	1.091158
N31	H32	1.034017
N31	H33	1.028667
N31	H38	1.018775
C34	O36	1.350029
C34	O35	1.189891
O36	H37	0.967874

Total SCF energy

	Value	Units
Total Energy	-1406.20242868	Eh
Nuclear Repulsion	1983.15434500	Eh
Electronic Energy	-3389.35677368	Eh
One Electron Energy	-5848.06752275	Eh
Two Electron Energy	2458.71074906	Eh
Potential Energy	-2806.84365900	Eh
Kinetic Energy	1400.64123032	Eh
Virial Ratio	2.00397047
Dispersion correction	-0.087588011	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	2.43084	-1.40449	1.02635
y	-5.84953	4.67088	-1.17865
z	-7.23223	6.37582	-0.85640
μ [Debye]			4.52985

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1406.20242868	Eh
Final Single Point Energy	-1406.29576209
Nuclear Repulsion	1983.154345	Eh
Zero point vibrational energy	0.31131689	Eh
Dispersion correction	-0.087588011	Eh


Total enthalpy	-1405.96053125	Eh
Final Gibbs free energy	-1406.02546081	Eh

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