/GSH GSH-H_tc_318_OptFreq

Title:	/GSH GSH-H_tc_318_OptFreq
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/302535
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_318_OptFreq
N	-1.959078	-0.229710	2.161867
H	-2.143357	-0.272653	3.153230
C	-2.952152	-0.847713	1.328248
H	-3.920258	-0.883927	1.831432
C	-2.619076	-2.260842	0.882634
O	-1.508748	-2.764227	0.869958
C	-1.220883	0.908133	1.863716
C	-0.776902	1.174572	0.412929
O	-0.812200	1.605444	2.760190
N	-0.081640	0.007784	-0.108343
H	-0.024245	1.952613	0.526585
C	-1.855474	1.679864	-0.553777
H	-0.580760	-0.864933	-0.073492
H	-1.381830	2.287859	-1.323152
H	-2.340865	0.852020	-1.073968
O	-3.700092	-2.891624	0.453612
H	-3.466038	-3.770120	0.125302
H	-3.134399	-0.270613	0.421261
S	-3.190921	2.592263	0.253594
H	-2.417593	3.449597	0.931286
C	1.285186	-0.093621	-0.019627
O	2.030331	0.845907	0.113798
C	1.783211	-1.533638	-0.000928
H	1.122445	-2.156327	-0.613466
H	2.786105	-1.564901	-0.425986
C	1.793245	-1.973192	1.469190
H	0.851807	-1.693347	1.953075
H	2.588981	-1.454640	2.003169
C	2.005789	-3.466734	1.664876
H	2.928974	-3.801708	1.185796
N	0.876703	-4.243911	1.027065
H	-0.022072	-3.733521	1.104688
H	1.053177	-4.389488	0.035021
C	2.123512	-3.824144	3.145858
O	2.811649	-3.216681	3.902172
O	1.386558	-4.909551	3.463990
H	1.524381	-5.115863	4.399913
H	0.774748	-5.152250	1.482838

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	1.436330
N1	C7	1.388709
N1	H2	1.009259
C3	C5	1.518698
C3	H4	1.091666
C3	H18	1.090359
C5	O16	1.323080
C5	O6	1.219174
C7	C8	1.540419
C7	O9	1.207034
C8	C12	1.534001
C8	N10	1.454822
C8	H11	1.088466
N10	C21	1.373451
N10	H13	1.005967
C12	S19	1.807689
C12	H15	1.091572
C12	H14	1.089006
O16	H17	0.966604
S19	H20	1.338777
C21	C23	1.523820
C21	O22	1.206547
C23	C26	1.534456
C23	H24	1.095242
C23	H25	1.089701
C26	C29	1.521228
C26	H27	1.094881
C26	H28	1.089599
C29	C34	1.528041
C29	N31	1.511834
C29	H30	1.092701
N31	H32	1.036494
N31	H38	1.021373
N31	H33	1.018080
C34	O36	1.349969
C34	O35	1.189351
O36	H37	0.968252

Total SCF energy

	Value	Units
Total Energy	-1406.20656867	Eh
Nuclear Repulsion	1852.70574770	Eh
Electronic Energy	-3258.91231637	Eh
One Electron Energy	-5588.83713021	Eh
Two Electron Energy	2329.92481384	Eh
Potential Energy	-2806.83051161	Eh
Kinetic Energy	1400.62394294	Eh
Virial Ratio	2.00398581
Dispersion correction	-0.079693400	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	1.59777	-1.94562	-0.34785
y	-8.12414	1.80315	-6.32099
z	-5.74625	4.85661	-0.88964
μ [Debye]			16.24911

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1406.20656867	Eh
Final Single Point Energy	-1406.29189591
Nuclear Repulsion	1852.7057477	Eh
Zero point vibrational energy	0.31005608	Eh
Dispersion correction	-0.079693400	Eh


Total enthalpy	-1405.95623189	Eh
Final Gibbs free energy	-1406.02302344	Eh

Report data

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