/GSH GSH-H_tt_283_OptFreq

Title:	/GSH GSH-H_tt_283_OptFreq
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/302205
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_283_OptFreq
N	0.235646	2.499937	-1.754946
H	1.059698	2.373435	-1.186762
C	0.398267	2.950367	-3.108619
H	-0.527350	2.735983	-3.649109
C	1.567971	2.265509	-3.794580
O	2.334269	1.524427	-3.222758
C	-0.901487	1.850772	-1.375441
C	-0.852485	1.189803	0.013826
O	-1.893314	1.774917	-2.067815
N	0.013869	0.007068	-0.030563
H	-1.859782	0.805634	0.165627
C	-0.528931	2.165086	1.149087
H	-0.452620	-0.883009	-0.043299
H	0.432577	2.648941	0.999634
H	-1.292123	2.942707	1.159504
O	1.749291	2.542656	-5.080737
H	1.059647	3.120990	-5.427125
H	0.568273	4.031838	-3.161140
S	-0.417677	1.374140	2.767565
H	-1.724280	1.128862	2.923889
C	1.345238	-0.003300	0.000834
O	2.021443	1.039405	0.053155
C	2.015010	-1.360532	-0.066596
H	2.620762	-1.469237	0.836996
H	1.266397	-2.152655	-0.042886
C	2.881256	-1.548059	-1.324330
H	2.348709	-1.203282	-2.215310
H	3.061743	-2.613445	-1.463365
C	4.263208	-0.899577	-1.275744
H	4.743211	-1.125142	-0.319116
N	4.180909	0.586597	-1.374594
H	3.774723	0.880157	-2.273795
H	3.488254	0.917887	-0.651297
C	5.179810	-1.466687	-2.360283
O	5.161355	-2.608826	-2.705058
O	6.021951	-0.531027	-2.831323
H	6.604292	-0.941931	-3.486191
H	5.093788	1.021530	-1.268628

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	1.435884
N1	C7	1.363272
N1	H2	1.008909
C3	C5	1.519138
C3	H18	1.096011
C3	H4	1.093095
C5	O16	1.328114
C5	O6	1.209709
C7	C8	1.539267
C7	O9	1.211964
C8	C12	1.531235
C8	N10	1.466766
C8	H11	1.088704
N10	C21	1.331780
N10	H13	1.004993
C12	S19	1.804839
C12	H15	1.089617
C12	H14	1.086715
O16	H17	0.964398
S19	H20	1.338585
C21	C23	1.514998
C21	O22	1.243875
C23	C26	1.538650
C23	H24	1.093266
C23	H25	1.090157
C26	C29	1.527312
C26	H27	1.093765
C26	H28	1.089474
C29	C34	1.529051
C29	N31	1.491730
C29	H30	1.093810
N31	H33	1.054838
N31	H32	1.029430
N31	H38	1.016732
C34	O36	1.344076
C34	O35	1.193186
O36	H37	0.967892

Total SCF energy

	Value	Units
Total Energy	-1406.24947071	Eh
Nuclear Repulsion	1851.03582606	Eh
Electronic Energy	-3257.28529677	Eh
One Electron Energy	-5585.91643036	Eh
Two Electron Energy	2328.63113359	Eh
Potential Energy	-2806.91522252	Eh
Kinetic Energy	1400.66575181	Eh
Virial Ratio	2.00398647
Dispersion correction	-0.079247251	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	0.59661	1.25914	1.85575
y	-0.68128	0.86848	0.18720
z	2.33872	-2.87209	-0.53337
μ [Debye]			4.93092

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1406.24947071	Eh
Final Single Point Energy	-1406.33345322
Nuclear Repulsion	1851.03582606	Eh
Zero point vibrational energy	0.31094507	Eh
Dispersion correction	-0.079247251	Eh


Total enthalpy	-1405.99866338	Eh
Final Gibbs free energy	-1406.06453989	Eh

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