/GSH GSH-H_cc_241_OptFreq

Title:	/GSH GSH-H_cc_241_OptFreq
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/303266
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_cc_241_OptFreq
N	-1.837624	-1.956105	1.841393
H	-1.762069	-2.652738	2.567882
C	-2.480437	-0.715319	2.204464
H	-2.769790	-0.139279	1.330365
C	-1.588104	0.126222	3.104157
O	-0.899791	-0.359327	3.976034
C	-0.970841	-2.165314	0.809261
C	-0.943809	-1.130035	-0.324836
O	-0.264057	-3.156662	0.779641
N	-0.020055	-0.037681	-0.013881
H	-1.921819	-0.656435	-0.389577
C	-0.707415	-1.798754	-1.680305
H	-0.387190	0.892238	-0.153563
H	0.239662	-2.328654	-1.721654
H	-1.486593	-2.544968	-1.841861
O	-1.654055	1.419004	2.831017
H	-1.006971	1.893899	3.373215
H	-3.394959	-0.933793	2.760675
S	-0.850870	-0.632853	-3.052193
H	0.298297	0.019905	-2.843511
C	1.347798	-0.034762	-0.028324
O	1.964922	1.013644	-0.089883
C	2.124955	-1.330726	0.127095
H	1.573443	-2.209558	-0.192583
H	3.009212	-1.210740	-0.498832
C	2.548174	-1.579999	1.582321
H	3.334438	-2.341567	1.565423
H	1.718081	-2.013232	2.143007
C	3.071452	-0.332631	2.323226
H	3.502226	0.404867	1.647973
N	4.140431	-0.767727	3.306433
H	3.705475	-1.342300	4.034587
H	4.865906	-1.311371	2.838656
C	1.948812	0.299793	3.147370
O	1.326334	1.262255	2.814019
O	1.734853	-0.425691	4.253277
H	0.814089	-0.253784	4.550605
H	4.581481	0.031726	3.763763

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	1.443807
N1	C7	1.363957
N1	H2	1.009352
C3	C5	1.521150
C3	H18	1.092452
C3	H4	1.086092
C5	O16	1.322966
C5	O6	1.212313
C7	C8	1.535809
C7	O9	1.217864
C8	C12	1.529825
C8	N10	1.463985
C8	H11	1.088573
N10	C21	1.367932
N10	H13	1.009479
C12	S19	1.806096
C12	H15	1.090896
C12	H14	1.086029
O16	H17	0.968618
S19	H20	1.337993
C21	C23	1.519095
C21	O22	1.218108
C23	C26	1.535882
C23	H25	1.089996
C23	H24	1.085682
C26	C29	1.542299
C26	H27	1.094752
C26	H28	1.091382
C29	C34	1.529540
C29	N31	1.516153
C29	H30	1.088777
N31	H32	1.024465
N31	H38	1.021176
N31	H33	1.020136
C34	O36	1.339827
C34	O35	1.193706
O36	H37	0.982732

Total SCF energy

	Value	Units
Total Energy	-1406.20172077	Eh
Nuclear Repulsion	1958.96408542	Eh
Electronic Energy	-3365.16580620	Eh
One Electron Energy	-5801.91576141	Eh
Two Electron Energy	2436.74995521	Eh
Potential Energy	-2806.82373744	Eh
Kinetic Energy	1400.62201666	Eh
Virial Ratio	2.00398373
Dispersion correction	-0.083249513	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	8.15678	-4.60816	3.54863
y	-5.55296	5.00468	-0.54828
z	1.74069	1.65023	3.39092
μ [Debye]			12.55342

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1406.20172077	Eh
Final Single Point Energy	-1406.29296907
Nuclear Repulsion	1958.96408542	Eh
Zero point vibrational energy	0.31117643	Eh
Dispersion correction	-0.083249513	Eh


Total enthalpy	-1405.95610658	Eh
Final Gibbs free energy	-1406.02106177	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License