/GSH GSH-H_tc_184_OptFreq

Title:	/GSH GSH-H_tc_184_OptFreq
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/302663
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_184_OptFreq
N	0.087935	3.453943	0.842765
H	0.449582	4.032088	1.584800
C	0.007775	4.031713	-0.492065
H	0.558596	4.971339	-0.474154
C	-1.420591	4.311409	-0.941949
O	-1.974470	3.705607	-1.818108
C	-0.064288	2.166271	1.160735
C	-0.762717	1.238237	0.165192
O	0.275062	1.728098	2.268860
N	0.011971	0.013609	0.037751
H	-0.880634	1.717857	-0.805101
C	-2.145445	0.865886	0.721292
H	-0.466147	-0.866491	0.126799
H	-2.681653	0.288363	-0.033062
H	-2.022099	0.244177	1.607942
O	-1.967530	5.314216	-0.247113
H	-2.882919	5.417882	-0.541065
H	0.479675	3.371794	-1.216821
S	-3.204539	2.269327	1.126008
H	-2.684678	2.507810	2.335576
C	1.356318	0.033809	-0.008493
O	1.987787	1.085682	-0.068262
C	2.079850	-1.281040	0.139383
H	1.419866	-2.133146	-0.029228
H	2.868215	-1.310158	-0.610639
C	2.688667	-1.410723	1.545164
H	3.320016	-2.299527	1.554670
H	1.898586	-1.591344	2.279963
C	3.548863	-0.253893	2.070640
H	4.195107	-0.661443	2.852923
N	2.782159	0.860042	2.719808
H	1.814832	1.038538	2.356738
H	2.698559	0.726387	3.724456
C	4.510054	0.436436	1.102087
O	4.786469	1.600890	1.211869
O	5.053717	-0.411317	0.239794
H	5.698886	0.067059	-0.301023
H	3.325593	1.716360	2.538361

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	1.456714
N1	C7	1.335057
N1	H2	1.007798
C3	C5	1.523435
C3	H4	1.089322
C3	H18	1.087867
C5	O16	1.336997
C5	O6	1.200597
C7	C8	1.529757
C7	O9	1.238990
C8	C12	1.536174
C8	N10	1.454681
C8	H11	1.088765
N10	C21	1.345294
N10	H13	1.005536
C12	S19	1.804196
C12	H14	1.090918
C12	H15	1.089901
O16	H17	0.967001
S19	H20	1.337978
C21	C23	1.508043
C21	O22	1.228317
C23	C26	1.537432
C23	H24	1.090914
C23	H25	1.088531
C26	C29	1.534379
C26	H28	1.093975
C26	H27	1.090259
C29	C34	1.529228
C29	N31	1.500035
C29	H30	1.093478
N31	H32	1.048524
N31	H38	1.030303
N31	H33	1.016942
C34	O36	1.325822
C34	O35	1.201836
O36	H37	0.968282

Total SCF energy

	Value	Units
Total Energy	-1406.23915095	Eh
Nuclear Repulsion	1910.67557246	Eh
Electronic Energy	-3316.91472340	Eh
One Electron Energy	-5706.01514509	Eh
Two Electron Energy	2389.10042168	Eh
Potential Energy	-2806.90558264	Eh
Kinetic Energy	1400.66643169	Eh
Virial Ratio	2.00397862
Dispersion correction	-0.083168942	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	5.10494	-2.79467	2.31027
y	-10.13383	8.19130	-1.94253
z	5.20683	-3.30519	1.90165
μ [Debye]			9.06786

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1406.23915095	Eh
Final Single Point Energy	-1406.32771134
Nuclear Repulsion	1910.67557246	Eh
Zero point vibrational energy	0.31128269	Eh
Dispersion correction	-0.083168942	Eh


Total enthalpy	-1405.99242484	Eh
Final Gibbs free energy	-1406.05770391	Eh

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