/GSH GSH-H_tc_194_OptFreq

Title:	/GSH GSH-H_tc_194_OptFreq
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/302654
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_194_OptFreq
N	-1.825336	2.500030	-1.954193
H	-1.759471	2.785868	-2.919814
C	-3.108371	2.682574	-1.307367
H	-2.996940	2.775355	-0.226577
C	-4.131911	1.580801	-1.559472
O	-5.312780	1.760112	-1.513574
C	-0.810775	1.703917	-1.563488
C	-0.833248	1.191189	-0.114842
O	0.104296	1.437573	-2.335358
N	0.006069	0.014626	0.013418
H	-1.844179	0.854684	0.115105
C	-0.467036	2.312303	0.865914
H	-0.455091	-0.875671	-0.052565
H	0.528525	2.688449	0.652628
H	-1.185797	3.123023	0.761958
O	-3.559214	0.381263	-1.793892
H	-4.276263	-0.253366	-1.929675
H	-3.552011	3.615149	-1.650864
S	-0.549166	1.629824	2.543589
H	-0.409008	2.794938	3.183996
C	1.354246	0.019510	-0.006612
O	2.032608	1.039948	-0.001836
C	2.017812	-1.347674	-0.079107
H	2.265188	-1.648935	0.941551
H	1.330832	-2.098733	-0.476372
C	3.307777	-1.286496	-0.896970
H	3.799162	-2.259198	-0.874532
H	3.991751	-0.567293	-0.444377
C	3.126875	-0.921861	-2.378403
H	4.095650	-0.998344	-2.872797
N	2.627125	0.476869	-2.569134
H	1.582066	0.556553	-2.546574
H	2.930454	1.069460	-1.788305
C	2.145276	-1.854824	-3.074129
O	1.063336	-1.508819	-3.461800
O	2.641586	-3.087477	-3.157421
H	1.994969	-3.657541	-3.597498
H	2.934757	0.867181	-3.456643

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	1.448408
N1	C7	1.347509
N1	H2	1.009191
C3	C5	1.524826
C3	H4	1.090473
C3	H18	1.088349
C5	O16	1.349750
C5	O6	1.195287
C7	C8	1.536870
C7	O9	1.226408
C8	C12	1.533913
C8	N10	1.450932
C8	H11	1.089997
N10	C21	1.348335
N10	H13	1.004814
C12	S19	1.813041
C12	H15	1.088435
C12	H14	1.085412
O16	H17	0.967135
S19	H20	1.336883
C21	C23	1.521436
C21	O22	1.225354
C23	C26	1.528611
C23	H25	1.092635
C23	H24	1.092564
C26	C29	1.536336
C26	H28	1.090832
C26	H27	1.090005
C29	C34	1.522495
C29	N31	1.497523
C29	H30	1.090321
N31	H32	1.048335
N31	H33	1.026093
N31	H38	1.017179
C34	O36	1.331426
C34	O35	1.200251
O36	H37	0.967861

Total SCF energy

	Value	Units
Total Energy	-1406.24165494	Eh
Nuclear Repulsion	1872.99903230	Eh
Electronic Energy	-3279.24068725	Eh
One Electron Energy	-5630.40142667	Eh
Two Electron Energy	2351.16073942	Eh
Potential Energy	-2806.90730826	Eh
Kinetic Energy	1400.66565332	Eh
Virial Ratio	2.00398097
Dispersion correction	-0.081203937	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	9.19235	-6.70834	2.48401
y	-0.18333	-0.81026	-0.99358
z	1.02155	-2.60767	-1.58612
μ [Debye]			7.90547

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1406.24165494	Eh
Final Single Point Energy	-1406.32763704
Nuclear Repulsion	1872.9990323	Eh
Zero point vibrational energy	0.31076117	Eh
Dispersion correction	-0.081203937	Eh


Total enthalpy	-1405.99272322	Eh
Final Gibbs free energy	-1406.05862636	Eh

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