/GSH GSH-H_tt_123_OptFreq

Title:	/GSH GSH-H_tt_123_OptFreq
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/302357
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_tt_123_OptFreq
N	-0.211706	1.366192	2.373149
H	-0.052517	0.377076	2.311674
C	0.068123	2.047855	3.603681
H	-0.148571	3.108511	3.462319
C	1.509740	1.911056	4.042970
O	2.361760	1.265554	3.465986
C	-0.512712	2.056273	1.234830
C	-0.752211	1.202303	-0.017653
O	-0.655903	3.256459	1.197156
N	0.024200	-0.031699	-0.006549
H	-0.444739	1.824723	-0.859526
C	-2.244384	0.887163	-0.113586
H	-0.463669	-0.891015	-0.215908
H	-2.569504	0.338930	0.771765
H	-2.785788	1.829722	-0.163831
O	1.733858	2.573157	5.169449
H	2.655167	2.454697	5.436972
H	-0.564244	1.695877	4.423271
S	-2.550965	-0.113099	-1.598667
H	-3.771035	-0.536626	-1.254013
C	1.364545	0.012644	-0.088387
O	1.958121	1.092831	-0.106730
C	2.087369	-1.321506	-0.114799
H	1.725263	-1.933856	0.715959
H	1.789186	-1.843295	-1.028590
C	3.612968	-1.222898	-0.078955
H	3.975451	-0.601928	-0.902084
H	4.014188	-2.224221	-0.236105
C	4.201361	-0.700807	1.241059
H	3.676626	-1.139953	2.091140
N	4.107387	0.784333	1.347138
H	5.036030	1.178666	1.169734
H	3.383276	1.117182	0.660935
C	5.684221	-1.043745	1.355606
O	6.546490	-0.206148	1.328808
O	5.880227	-2.351493	1.472476
H	6.831305	-2.524976	1.525578
H	3.770499	1.071690	2.272608

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	1.434286
N1	C7	1.364766
N1	H2	1.003728
C3	C5	1.513258
C3	H18	1.093391
C3	H4	1.091756
C5	O16	1.325731
C5	O6	1.214710
C7	C8	1.534711
C7	O9	1.209285
C8	C12	1.528102
C8	N10	1.457977
C8	H11	1.091190
N10	C21	1.343573
N10	H13	1.010085
C12	S19	1.816585
C12	H14	1.090921
C12	H15	1.088145
O16	H17	0.966650
S19	H20	1.336687
C21	C23	1.517606
C21	O22	1.232669
C23	C26	1.529203
C23	H24	1.093733
C23	H25	1.093705
C26	C29	1.536627
C26	H27	1.092950
C26	H28	1.090102
C29	C34	1.526303
C29	N31	1.491886
C29	H30	1.091253
N31	H33	1.051665
N31	H38	1.025945
N31	H32	1.024377
C34	O36	1.327510
C34	O35	1.202412
O36	H37	0.968228

Total SCF energy

	Value	Units
Total Energy	-1406.26136890	Eh
Nuclear Repulsion	1822.80142841	Eh
Electronic Energy	-3229.06279731	Eh
One Electron Energy	-5529.59443960	Eh
Two Electron Energy	2300.53164229	Eh
Potential Energy	-2806.93242643	Eh
Kinetic Energy	1400.67105753	Eh
Virial Ratio	2.00399117
Dispersion correction	-0.078063589	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-0.77565	2.44897	1.67332
y	-5.90690	3.48178	-2.42512
z	-0.31361	1.55400	1.24039
μ [Debye]			8.12572

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1406.2613689	Eh
Final Single Point Energy	-1406.34472731
Nuclear Repulsion	1822.80142841	Eh
Zero point vibrational energy	0.31002565	Eh
Dispersion correction	-0.078063589	Eh


Total enthalpy	-1406.01026978	Eh
Final Gibbs free energy	-1406.0764781	Eh

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