/GSH GSH-H_tc_276_OptFreq

Title:	/GSH GSH-H_tc_276_OptFreq
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/302577
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_276_OptFreq
N	-1.398209	1.446408	2.324663
H	-2.126441	1.447633	3.022369
C	-0.056806	1.699900	2.767260
H	0.565560	2.064177	1.946354
C	0.646571	0.477494	3.342709
O	0.359776	-0.667645	3.119630
C	-1.874095	1.254288	1.063381
C	-0.860055	1.165879	-0.094326
O	-3.064283	1.156384	0.854170
N	-0.012090	-0.006604	0.077303
H	-0.209360	2.041413	-0.079662
C	-1.579122	1.102430	-1.444925
H	-0.499523	-0.891130	0.065257
H	-2.318127	1.897727	-1.506531
H	-0.845832	1.254058	-2.237896
O	1.695384	0.850551	4.096549
H	2.147416	0.059414	4.431929
H	-0.053109	2.486651	3.523185
S	-2.359763	-0.491198	-1.797169
H	-3.384045	-0.341863	-0.950732
C	1.309735	-0.010887	0.025198
O	1.989064	1.034830	-0.060770
C	2.005331	-1.357554	0.073718
H	1.286253	-2.174223	0.022457
H	2.608824	-1.417448	-0.836444
C	2.884257	-1.567569	1.322628
H	3.572753	-2.394082	1.126494
H	2.261030	-1.857814	2.167271
C	3.678009	-0.337711	1.776765
H	3.004084	0.423787	2.160960
N	4.368912	0.308649	0.618930
H	4.902492	-0.356462	0.062673
H	3.537240	0.723792	0.074166
C	4.605536	-0.704235	2.918434
O	4.190893	-0.939119	4.017289
O	5.890868	-0.744860	2.547532
H	6.433254	-0.998678	3.309247
H	5.005106	1.046211	0.915857

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	1.435100
N1	C7	1.361694
N1	H2	1.008522
C3	C5	1.523206
C3	H4	1.092668
C3	H18	1.091061
C5	O16	1.344416
C5	O6	1.201399
C7	C8	1.541551
C7	O9	1.212395
C8	C12	1.531405
C8	N10	1.457126
C8	H11	1.090953
N10	C21	1.322858
N10	H13	1.010011
C12	S19	1.809178
C12	H15	1.090646
C12	H14	1.087392
O16	H17	0.970933
S19	H20	1.337128
C21	C23	1.516483
C21	O22	1.249961
C23	C26	1.541556
C23	H25	1.093703
C23	H24	1.089334
C26	C29	1.532590
C26	H27	1.093444
C26	H28	1.089071
C29	C34	1.515933
C29	N31	1.495229
C29	H30	1.087042
N31	H33	1.077400
N31	H38	1.018286
N31	H32	1.018087
C34	O36	1.338393
C34	O35	1.197740
O36	H37	0.968925

Total SCF energy

	Value	Units
Total Energy	-1406.23468532	Eh
Nuclear Repulsion	1903.03205813	Eh
Electronic Energy	-3309.26674345	Eh
One Electron Energy	-5689.47555013	Eh
Two Electron Energy	2380.20880669	Eh
Potential Energy	-2806.88617308	Eh
Kinetic Energy	1400.65148776	Eh
Virial Ratio	2.00398614
Dispersion correction	-0.083197968	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	8.13522	-3.16184	4.97338
y	0.46740	-0.38484	0.08256
z	-4.26998	4.10979	-0.16019
μ [Debye]			12.64962

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1406.23468532	Eh
Final Single Point Energy	-1406.32425937
Nuclear Repulsion	1903.03205813	Eh
Zero point vibrational energy	0.31104202	Eh
Dispersion correction	-0.083197968	Eh


Total enthalpy	-1405.98963253	Eh
Final Gibbs free energy	-1406.05466251	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License