/GSH GSH-H_tc_040_OptFreq

Title:	/GSH GSH-H_tc_040_OptFreq
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/302801
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_040_OptFreq
N	-0.122913	3.458235	0.784966
H	0.185511	4.007866	1.574003
C	-0.390108	4.161024	-0.458821
H	-1.244980	3.725765	-0.976655
C	0.755445	4.264671	-1.477386
O	0.670266	5.065184	-2.361715
C	-0.283174	2.160568	1.064775
C	-0.747451	1.225938	-0.062327
O	-0.109288	1.734900	2.208196
N	-0.033507	-0.032518	0.031121
H	-0.545377	1.677380	-1.035457
C	-2.249776	0.996702	0.106079
H	-0.570296	-0.883871	-0.012382
H	-2.439451	0.593821	1.100720
H	-2.769112	1.949907	0.010499
O	1.796762	3.441098	-1.361256
H	1.721172	2.781235	-0.653612
H	-0.673256	5.184105	-0.218453
S	-2.822963	-0.165057	-1.165859
H	-4.001152	-0.442636	-0.598284
C	1.310975	-0.045090	0.021003
O	1.965162	0.987930	-0.032681
C	2.000435	-1.399922	0.095122
H	1.356377	-2.124285	0.601423
H	2.112171	-1.756653	-0.932127
C	3.399697	-1.297010	0.713258
H	3.911483	-0.443246	0.267229
H	3.984173	-2.186125	0.458844
C	3.466152	-1.094768	2.230340
H	4.500080	-0.987612	2.552360
N	2.891877	-2.305324	2.943561
H	1.870068	-2.217951	2.924291
H	3.179686	-3.178970	2.502978
C	2.659973	0.126447	2.686641
O	3.146269	1.206128	2.809580
O	1.382229	-0.223931	2.856258
H	0.762146	0.567003	2.741158
H	3.176166	-2.327838	3.923433

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	1.453379
N1	C7	1.337130
N1	H2	1.009851
C3	C5	1.536395
C3	H4	1.090142
C3	H18	1.088414
C5	O16	1.332704
C5	O6	1.195874
C7	C8	1.536049
C7	O9	1.232413
C8	C12	1.529016
C8	N10	1.449883
C8	H11	1.091612
N10	C21	1.344579
N10	H13	1.007391
C12	S19	1.815504
C12	H14	1.089771
C12	H15	1.089700
O16	H17	0.970512
S19	H20	1.336907
C21	C23	1.521978
C21	O22	1.223917
C23	C26	1.533172
C23	H24	1.093551
C23	H25	1.093153
C26	C29	1.531945
C26	H28	1.094013
C26	H27	1.090770
C29	C34	1.532808
C29	N31	1.517868
C29	H30	1.088203
N31	H32	1.025719
N31	H38	1.020527
N31	H33	1.019904
C34	O36	1.335726
C34	O35	1.190508
O36	H37	1.011597

Total SCF energy

	Value	Units
Total Energy	-1406.21513227	Eh
Nuclear Repulsion	1913.91198907	Eh
Electronic Energy	-3320.12712134	Eh
One Electron Energy	-5711.70324514	Eh
Two Electron Energy	2391.57612381	Eh
Potential Energy	-2806.82605981	Eh
Kinetic Energy	1400.61092754	Eh
Virial Ratio	2.00400126
Dispersion correction	-0.082513964	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	1.56407	-0.65831	0.90576
y	-13.66583	7.65391	-6.01191
z	4.96010	-1.42423	3.53587
μ [Debye]			17.87697

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1406.21513227	Eh
Final Single Point Energy	-1406.30387525
Nuclear Repulsion	1913.91198907	Eh
Zero point vibrational energy	0.30999234	Eh
Dispersion correction	-0.082513964	Eh


Total enthalpy	-1405.96989662	Eh
Final Gibbs free energy	-1406.03495175	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License