/GSH GSH-H_tt_061_OptFreq

Title:	/GSH GSH-H_tt_061_OptFreq
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/302418
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_061_OptFreq
N	-0.115670	1.290096	2.484825
H	-0.071124	0.289834	2.388114
C	0.737984	1.869000	3.505066
H	0.529961	2.932287	3.585237
C	2.161980	1.626796	3.038614
O	2.604211	0.483385	2.938701
C	-0.408290	2.017760	1.359493
C	-0.773163	1.198982	0.110703
O	-0.402578	3.224373	1.325324
N	0.002259	-0.027407	0.005689
H	-0.516847	1.858457	-0.719217
C	-2.270496	0.898883	0.041125
H	-0.489088	-0.901372	0.117497
H	-2.814319	1.831237	0.182446
H	-2.514340	0.502698	-0.943037
O	2.810768	2.701818	2.679946
H	3.622790	2.471901	2.189745
H	0.574477	1.374402	4.461586
S	-2.776954	-0.315806	1.302161
H	-3.596563	-1.027135	0.522944
C	1.349407	0.002985	-0.014400
O	1.981604	1.051552	-0.029092
C	2.063508	-1.332838	0.036221
H	2.089622	-1.643809	1.086402
H	1.483642	-2.094928	-0.487582
C	3.465001	-1.294089	-0.578912
H	3.409105	-0.936521	-1.607638
H	3.836970	-2.320509	-0.629347
C	4.547003	-0.454370	0.112317
H	5.513580	-0.794413	-0.270507
N	4.572275	-0.649454	1.594692
H	3.765190	-0.144063	2.085425
H	4.548395	-1.637581	1.837848
C	4.539834	1.053354	-0.109382
O	4.706230	1.834489	0.799078
O	4.506679	1.362735	-1.389133
H	4.512735	2.326103	-1.484165
H	5.421458	-0.241975	1.984375

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	1.450775
N1	C7	1.371675
N1	H2	1.005913
C3	C5	1.517895
C3	H18	1.089170
C3	H4	1.086407
C5	O16	1.305849
C5	O6	1.230016
C7	C8	1.537207
C7	O9	1.207110
C8	C12	1.528694
C8	N10	1.454764
C8	H11	1.090584
N10	C21	1.347641
N10	H13	1.008830
C12	S19	1.822685
C12	H14	1.088577
C12	H15	1.088576
O16	H17	0.975981
S19	H20	1.336012
C21	C23	1.515561
C21	O22	1.224492
C23	C26	1.531036
C23	H24	1.095566
C23	H25	1.091511
C26	C29	1.534162
C26	H28	1.092906
C26	H27	1.090530
C29	C34	1.523953
C29	N31	1.495370
C29	H30	1.093826
N31	H32	1.071273
N31	H38	1.019315
N31	H33	1.017885
C34	O36	1.317034
C34	O35	1.209611
O36	H37	0.968063

Total SCF energy

	Value	Units
Total Energy	-1406.23997643	Eh
Nuclear Repulsion	1962.33561972	Eh
Electronic Energy	-3368.57559615	Eh
One Electron Energy	-5808.84308207	Eh
Two Electron Energy	2440.26748592	Eh
Potential Energy	-2806.90608819	Eh
Kinetic Energy	1400.66611176	Eh
Virial Ratio	2.00397944
Dispersion correction	-0.084366547	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	3.22459	-0.18604	3.03855
y	-11.19048	7.71513	-3.47535
z	-3.26762	2.65194	-0.61568
μ [Debye]			11.83777

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1406.23997643	Eh
Final Single Point Energy	-1406.3306229
Nuclear Repulsion	1962.33561972	Eh
Zero point vibrational energy	0.31104212	Eh
Dispersion correction	-0.084366547	Eh


Total enthalpy	-1405.996105	Eh
Final Gibbs free energy	-1406.06037292	Eh

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