/GSH GSH-H_cc_192_OptFreq

Title:	/GSH GSH-H_cc_192_OptFreq
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/303315
Program:	Orca 5.0.2 - RELEASE
Author:	Haack, Alexander
Formula:	C10H18N3O6S
Calculation type:	Geometry optimization
Method:	DFT ( wB97X-D3BJ Grid 0.1 )

JOB |

Atomic coordinates [Å]

38
/GSH GSH-H_cc_192_OptFreq
N	-1.299164	-2.761694	-0.878337
H	-1.299671	-3.769049	-0.949936
C	-1.158728	-2.041375	-2.118049
H	-2.100492	-1.982647	-2.670640
C	-0.133454	-2.716048	-3.017079
O	0.541031	-3.666745	-2.700391
C	-1.026447	-2.337046	0.388090
C	-1.042654	-0.840724	0.733892
O	-0.857997	-3.141242	1.285724
N	0.032751	-0.023490	0.161537
H	-0.947930	-0.842196	1.822444
C	-2.406169	-0.228376	0.390868
H	-0.118231	0.954589	0.390124
H	-2.606717	-0.249945	-0.677928
H	-3.178974	-0.819767	0.882115
O	-0.074889	-2.123970	-4.206908
H	0.570714	-2.588810	-4.756982
H	-0.821204	-1.020510	-1.938353
S	-2.583798	1.472106	0.993853
H	-2.286152	2.092506	-0.152876
C	1.369572	-0.323694	0.216850
O	2.219177	0.522988	0.418924
C	1.828829	-1.733249	-0.102709
H	1.085300	-2.342071	-0.603437
H	2.626899	-1.563616	-0.831874
C	2.359119	-2.481744	1.127372
H	1.564675	-3.075538	1.578352
H	2.720583	-1.783719	1.887386
C	3.510139	-3.404312	0.731890
H	3.750691	-4.120288	1.517207
N	4.745487	-2.583621	0.438669
H	5.049092	-2.860501	-0.513587
H	4.523873	-1.584086	0.433799
C	3.216153	-4.129849	-0.584817
O	3.925001	-3.977453	-1.550572
O	2.113750	-4.838667	-0.519692
H	1.827814	-5.090458	-1.413647
H	5.496472	-2.745310	1.106516

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	1.440648
N1	C7	1.363282
N1	H2	1.009896
C3	C5	1.521389
C3	H4	1.093492
C3	H18	1.090128
C5	O16	1.330293
C5	O6	1.207910
C7	C8	1.535845
C7	O9	1.216903
C8	C12	1.533561
C8	N10	1.466955
C8	H11	1.092667
N10	C21	1.371230
N10	H13	1.015720
C12	S19	1.812948
C12	H15	1.090089
C12	H14	1.087662
O16	H17	0.967192
S19	H20	1.337339
C21	C23	1.516536
C21	O22	1.216361
C23	C26	1.534455
C23	H25	1.094245
C23	H24	1.083618
C26	C29	1.527215
C26	H28	1.093397
C26	H27	1.089548
C29	C34	1.531845
C29	N31	1.511819
C29	H30	1.089592
N31	H32	1.037126
N31	H33	1.023820
N31	H38	1.017910
C34	O36	1.312233
C34	O35	1.207631
O36	H37	0.971758

Total SCF energy

	Value	Units
Total Energy	-1406.20459991	Eh
Nuclear Repulsion	1899.63043357	Eh
Electronic Energy	-3305.83503348	Eh
One Electron Energy	-5682.70552645	Eh
Two Electron Energy	2376.87049297	Eh
Potential Energy	-2806.81786488	Eh
Kinetic Energy	1400.61326497	Eh
Virial Ratio	2.00399206
Dispersion correction	-0.082085584	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	4.85370	-1.25784	3.59586
y	0.27308	-1.58514	-1.31205
z	1.88365	-2.23078	-0.34713
μ [Debye]			9.76930

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1406.20459991	Eh
Final Single Point Energy	-1406.2938451
Nuclear Repulsion	1899.63043357	Eh
Zero point vibrational energy	0.31062172	Eh
Dispersion correction	-0.082085584	Eh


Total enthalpy	-1405.95806844	Eh
Final Gibbs free energy	-1406.02404611	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License