/GSH GSH-H_tc_144_OptFreq

Title:	/GSH GSH-H_tc_144_OptFreq
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/302701
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_144_OptFreq
N	-0.481160	3.072751	1.961185
H	-0.206446	3.429079	2.869402
C	-0.990368	4.073081	1.047180
H	-0.406311	4.122177	0.125031
C	-0.891515	5.423269	1.734486
O	-0.439092	5.580428	2.835655
C	-0.237594	1.782968	1.718497
C	-0.703370	1.213244	0.367280
O	0.305045	1.057056	2.555497
N	0.039304	0.015012	0.055314
H	-0.518697	1.956540	-0.409442
C	-2.202711	0.897321	0.394281
H	-0.418512	-0.857553	0.273138
H	-2.765637	1.796923	0.634705
H	-2.502233	0.556315	-0.595367
O	-1.369773	6.391531	0.954050
H	-1.290757	7.232813	1.425020
H	-2.035887	3.908887	0.777589
S	-2.560176	-0.404070	1.616394
H	-3.670493	-0.852024	1.021866
C	1.383501	0.050134	-0.000421
O	2.003999	1.111906	-0.014620
C	2.094503	-1.289569	-0.010081
H	1.433922	-2.075151	0.363722
H	2.327752	-1.533745	-1.049314
C	3.395886	-1.261839	0.793954
H	4.104690	-0.564684	0.340465
H	3.849130	-2.251661	0.754694
C	3.210604	-0.897211	2.271675
H	2.363653	-1.442402	2.694780
N	2.959911	0.564833	2.471343
H	3.611388	0.900601	3.189705
H	3.097310	1.067221	1.585534
C	4.440021	-1.227446	3.115448
O	5.019373	-0.397396	3.765919
O	4.757216	-2.513186	3.048156
H	5.528102	-2.677847	3.610312
H	1.967912	0.761319	2.723365

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	1.447535
N1	C7	1.334827
N1	H2	1.013556
C3	C5	1.518278
C3	H4	1.092654
C3	H18	1.092130
C5	O16	1.332420
C5	O6	1.200816
C7	C8	1.538610
C7	O9	1.233683
C8	C12	1.532501
C8	N10	1.443831
C8	H11	1.090821
N10	C21	1.345810
N10	H13	1.009164
C12	S19	1.820703
C12	H15	1.088762
C12	H14	1.088105
O16	H17	0.967374
S19	H20	1.336761
C21	C23	1.516714
C21	O22	1.229870
C23	C26	1.529980
C23	H25	1.092718
C23	H24	1.092353
C26	C29	1.533278
C26	H27	1.092740
C26	H28	1.089366
C29	C34	1.527244
C29	N31	1.496759
C29	H30	1.092510
N31	H38	1.042201
N31	H33	1.027584
N31	H32	1.026258
C34	O36	1.325997
C34	O35	1.203222
O36	H37	0.968193

Total SCF energy

	Value	Units
Total Energy	-1406.26245189	Eh
Nuclear Repulsion	1827.68512854	Eh
Electronic Energy	-3233.94758044	Eh
One Electron Energy	-5539.06246214	Eh
Two Electron Energy	2305.11488171	Eh
Potential Energy	-2807.76313255	Eh
Kinetic Energy	1401.50068066	Eh
Virial Ratio	2.00339762
Dispersion correction	-0.079778873	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	0.26431	0.32735	0.59166
y	-5.68451	4.57306	-1.11145
z	-7.31185	6.41747	-0.89438
μ [Debye]			3.92566

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1406.26245189	Eh
Final Single Point Energy	-1406.34222949
Nuclear Repulsion	1827.68512854	Eh
Zero point vibrational energy	0.31080394	Eh
Dispersion correction	-0.079778873	Eh


Total enthalpy	-1406.0091389	Eh
Final Gibbs free energy	-1406.07966091	Eh

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