/GSH GSH-H_tc_029_OptFreq

Title:	/GSH GSH-H_tc_029_OptFreq
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/302812
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_029_OptFreq
N	-1.128904	2.247451	-1.905444
H	-1.771041	2.738476	-2.509087
C	0.211504	2.023280	-2.380109
H	0.919885	2.027977	-1.554731
C	0.703407	3.066275	-3.355164
O	1.865572	3.144821	-3.701898
C	-1.675920	1.900046	-0.711971
C	-0.899416	1.111974	0.368053
O	-2.809744	2.219236	-0.423130
N	0.018835	0.035452	-0.047453
H	-1.710462	0.588816	0.875730
C	-0.308955	2.081538	1.392294
H	-0.412777	-0.872084	-0.098891
H	0.504698	2.669047	0.975857
H	-1.121499	2.739599	1.694477
O	-0.238674	3.864602	-3.832965
H	0.158173	4.476517	-4.469578
H	0.322786	1.067481	-2.900843
S	0.265499	1.123483	2.823738
H	0.582552	2.168395	3.594265
C	1.356601	0.034140	-0.017318
O	2.027570	1.078011	0.007663
C	2.049665	-1.312540	0.074479
H	2.453698	-1.316994	1.092410
H	1.326754	-2.127270	0.040087
C	3.168124	-1.627849	-0.943644
H	2.730684	-2.089693	-1.827759
H	3.828056	-2.372720	-0.494585
C	4.009550	-0.473636	-1.481179
H	4.882833	-0.876366	-1.999035
N	4.498048	0.435932	-0.394038
H	3.603035	0.840185	0.023452
H	5.051011	-0.056838	0.303007
C	3.229416	0.369800	-2.496885
O	2.331734	-0.099249	-3.142502
O	3.678456	1.610685	-2.559816
H	3.057436	2.176837	-3.103069
H	5.043613	1.201360	-0.788416

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	1.439532
N1	C7	1.358048
N1	H2	1.008876
C3	C5	1.510145
C3	H18	1.094120
C3	H4	1.087692
C5	O16	1.324061
C5	O6	1.215328
C7	C8	1.546114
C7	O9	1.212794
C8	C12	1.528976
C8	N10	1.474696
C8	H11	1.090516
N10	C21	1.338106
N10	H13	1.006259
C12	S19	1.815736
C12	H15	1.088387
C12	H14	1.086562
O16	H17	0.968093
S19	H20	1.336441
C21	C23	1.517337
C21	O22	1.241165
C23	C26	1.544974
C23	H24	1.095192
C23	H25	1.089756
C26	C29	1.526155
C26	H28	1.091786
C26	H27	1.089180
C29	C34	1.533510
C29	N31	1.499273
C29	H30	1.092241
N31	H32	1.067130
N31	H38	1.019341
N31	H33	1.017085
C34	O36	1.321133
C34	O35	1.201108
O36	H37	1.000659

Total SCF energy

	Value	Units
Total Energy	-1406.22884771	Eh
Nuclear Repulsion	1931.72438755	Eh
Electronic Energy	-3337.95323526	Eh
One Electron Energy	-5747.09663739	Eh
Two Electron Energy	2409.14340213	Eh
Potential Energy	-2806.86969956	Eh
Kinetic Energy	1400.64085185	Eh
Virial Ratio	2.00398960
Dispersion correction	-0.083839952	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	9.16820	-5.24925	3.91896
y	-7.60219	6.16357	-1.43862
z	5.02108	-4.71535	0.30573
μ [Debye]			10.63958

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1406.22884771	Eh
Final Single Point Energy	-1406.31780588
Nuclear Repulsion	1931.72438755	Eh
Zero point vibrational energy	0.31117977	Eh
Dispersion correction	-0.083839952	Eh


Total enthalpy	-1405.98366316	Eh
Final Gibbs free energy	-1406.04833818	Eh

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