/GSH GSH-H_tc_234_OptFreq

Title:	/GSH GSH-H_tc_234_OptFreq
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/302615
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_234_OptFreq
N	-3.063206	1.519241	1.014490
H	-3.986470	1.134765	1.156414
C	-2.852563	2.874762	1.459010
H	-2.924334	2.943443	2.548128
C	-3.883700	3.815071	0.858996
O	-4.768935	3.480859	0.121258
C	-2.239212	0.690164	0.347769
C	-0.852419	1.171587	-0.100343
O	-2.561191	-0.453237	0.060692
N	-0.013764	-0.020271	-0.034635
H	-0.425625	1.933110	0.548366
C	-0.901160	1.676388	-1.551406
H	-0.533374	-0.889042	-0.086793
H	0.120353	1.876326	-1.875024
H	-1.314001	0.896234	-2.190698
O	-3.679073	5.067755	1.283774
H	-4.361767	5.631234	0.895217
H	-1.870790	3.238832	1.170461
S	-1.798868	3.221738	-1.793405
H	-3.036975	2.718048	-1.723800
C	1.306118	0.003848	-0.000057
O	1.931178	1.088917	0.038959
C	2.012899	-1.334661	-0.050626
H	1.344994	-2.103819	0.339277
H	2.166644	-1.580128	-1.105160
C	3.342650	-1.422634	0.710061
H	3.618960	-2.475629	0.759149
H	3.216877	-1.085333	1.742568
C	4.545894	-0.695343	0.102270
H	5.450297	-1.019015	0.623703
N	4.430687	0.786517	0.262546
H	5.007132	1.275193	-0.420348
H	3.354733	1.033160	0.130035
C	4.766799	-1.069142	-1.361763
O	4.552031	-2.160993	-1.793689
O	5.264426	-0.043114	-2.073607
H	5.435603	-0.342732	-2.978070
H	4.713999	1.074552	1.195620

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	1.442014
N1	C7	1.345679
N1	H2	1.010139
C3	C5	1.519026
C3	H4	1.093639
C3	H18	1.086133
C5	O16	1.338479
C5	O6	1.199832
C7	C8	1.534851
C7	O9	1.222068
C8	C12	1.537135
C8	N10	1.458830
C8	H11	1.087609
N10	C21	1.320555
N10	H13	1.013646
C12	S19	1.803483
C12	H14	1.090042
C12	H15	1.089850
O16	H17	0.966724
S19	H20	1.338453
C21	C23	1.514498
C21	O22	1.252836
C23	C26	1.534478
C23	H25	1.093587
C23	H24	1.090745
C26	C29	1.531717
C26	H28	1.093463
C26	H27	1.089750
C29	C34	1.527062
C29	N31	1.494948
C29	H30	1.092978
N31	H33	1.111786
N31	H32	1.018547
N31	H38	1.016788
C34	O36	1.344280
C34	O35	1.193660
O36	H37	0.968053

Total SCF energy

	Value	Units
Total Energy	-1406.24562290	Eh
Nuclear Repulsion	1765.72631814	Eh
Electronic Energy	-3171.97194104	Eh
One Electron Energy	-5416.31056025	Eh
Two Electron Energy	2244.33861921	Eh
Potential Energy	-2806.88375648	Eh
Kinetic Energy	1400.63813358	Eh
Virial Ratio	2.00400352
Dispersion correction	-0.078035441	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	12.18656	-6.99236	5.19420
y	-4.75196	4.38406	-0.36790
z	4.67935	-3.26757	1.41178
μ [Debye]			13.71352

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1406.2456229	Eh
Final Single Point Energy	-1406.328081
Nuclear Repulsion	1765.72631814	Eh
Zero point vibrational energy	0.3093712	Eh
Dispersion correction	-0.078035441	Eh


Total enthalpy	-1405.9955037	Eh
Final Gibbs free energy	-1406.06179575	Eh

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