/GSH GSH-H_tc_156_OptFreq

Title:	/GSH GSH-H_tc_156_OptFreq
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/302690
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_156_OptFreq
N	0.415403	3.033270	1.724613
H	0.935477	3.231419	2.568905
C	0.510076	4.004570	0.656810
H	-0.250513	3.839013	-0.099710
C	1.891914	4.041946	0.011367
O	2.926744	3.862005	0.597491
C	0.047245	1.753986	1.614011
C	-0.614914	1.226412	0.326134
O	0.198494	0.959759	2.550223
N	0.023265	-0.046717	0.038344
H	-0.451970	1.895802	-0.515878
C	-2.108770	1.047267	0.574325
H	-0.500047	-0.893340	0.185883
H	-2.257432	0.422768	1.455545
H	-2.554570	2.024394	0.759423
O	1.804246	4.370552	-1.277811
H	2.698588	4.448105	-1.637765
H	0.328844	4.999991	1.069222
S	-2.857194	0.279673	-0.889763
H	-4.094864	0.191528	-0.391203
C	1.373578	-0.049393	0.037569
O	1.995553	1.001999	-0.031589
C	2.095507	-1.363291	0.236986
H	1.472159	-2.051754	0.815147
H	2.246497	-1.838659	-0.735072
C	3.469621	-1.148836	0.882673
H	4.116167	-0.613766	0.188571
H	3.920537	-2.128920	1.049250
C	3.524363	-0.360052	2.202764
H	4.398579	-0.706078	2.760223
N	2.334536	-0.584843	3.093676
H	2.119463	-1.573015	3.200853
H	2.524225	-0.180129	4.010731
C	3.656678	1.165949	2.134658
O	3.059426	1.858136	2.920474
O	4.522376	1.578401	1.234474
H	4.405439	2.539451	1.128069
H	1.481214	-0.052900	2.765382

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	1.446579
N1	C7	1.335792
N1	H2	1.011222
C3	C5	1.525605
C3	H18	1.092608
C3	H4	1.085462
C5	O16	1.333284
C5	O6	1.202827
C7	C8	1.541238
C7	O9	1.236999
C8	C12	1.524893
C8	N10	1.452912
C8	H11	1.087942
N10	C21	1.350316
N10	H13	1.006178
C12	S19	1.814633
C12	H14	1.090251
C12	H15	1.089851
O16	H17	0.967176
S19	H20	1.337220
C21	C23	1.512374
C21	O22	1.223544
C23	C26	1.533327
C23	H24	1.093990
C23	H25	1.092552
C26	C29	1.538771
C26	H28	1.091622
C26	H27	1.089082
C29	C34	1.533240
C29	N31	1.503311
C29	H30	1.093045
N31	H38	1.057780
N31	H33	1.020179
N31	H32	1.016970
C34	O36	1.315249
C34	O35	1.205545
O36	H37	0.973968

Total SCF energy

	Value	Units
Total Energy	-1406.23700518	Eh
Nuclear Repulsion	1978.99989863	Eh
Electronic Energy	-3385.23690382	Eh
One Electron Energy	-5842.57727371	Eh
Two Electron Energy	2457.34036989	Eh
Potential Energy	-2806.91512000	Eh
Kinetic Energy	1400.67811482	Eh
Virial Ratio	2.00396871
Dispersion correction	-0.084797981	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-0.57425	1.09744	0.52319
y	-8.98999	7.01285	-1.97714
z	3.35716	-1.95958	1.39758
μ [Debye]			6.29630

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1406.23700518	Eh
Final Single Point Energy	-1406.32873176
Nuclear Repulsion	1978.99989863	Eh
Zero point vibrational energy	0.31088182	Eh
Dispersion correction	-0.084797981	Eh


Total enthalpy	-1405.99315943	Eh
Final Gibbs free energy	-1406.05752656	Eh

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