/GSH GSH-H_tt_016_OptFreq

Title:	/GSH GSH-H_tt_016_OptFreq
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/302462
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_tt_016_OptFreq
N	-0.117302	2.365572	-2.716399
H	-0.566349	3.141948	-2.247078
C	0.131991	2.476440	-4.134541
H	-0.367928	1.664266	-4.672880
C	1.592369	2.399700	-4.545570
O	2.474765	1.815124	-3.957375
C	-0.074004	1.178809	-2.085352
C	-0.632365	1.110003	-0.638140
O	0.359313	0.164301	-2.616916
N	-0.010163	-0.049692	-0.003036
H	-1.692557	0.859768	-0.744668
C	-0.527814	2.386063	0.204149
H	-0.416629	-0.924478	-0.291830
H	-0.649200	2.112132	1.249961
H	0.441822	2.857790	0.079419
O	1.781557	3.027171	-5.701926
H	2.707506	2.934977	-5.966278
H	-0.281789	3.415496	-4.496684
S	-1.854680	3.532045	-0.285287
H	-1.363441	4.614223	0.327498
C	1.341792	-0.069125	0.107567
O	1.981180	0.961904	0.299806
C	2.035702	-1.399792	-0.125113
H	2.112935	-1.945726	0.818107
H	1.426969	-2.000571	-0.802816
C	3.439005	-1.165081	-0.699831
H	3.848121	-2.108160	-1.070642
H	4.102845	-0.852080	0.105515
C	3.479797	-0.089285	-1.804743
H	2.551458	0.463114	-1.864166
N	3.699258	-0.615093	-3.187796
H	4.711579	-0.536439	-3.373608
H	3.358585	-1.563206	-3.321140
C	4.627121	0.897867	-1.577145
O	5.580954	0.902518	-2.314557
O	4.491977	1.680955	-0.531198
H	3.633485	1.509070	-0.085072
H	3.214652	0.026888	-3.828842

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	1.444149
N1	C7	1.344805
N1	H2	1.012257
C3	C5	1.519058
C3	H4	1.095150
C3	H18	1.088204
C5	O16	1.329162
C5	O6	1.210919
C7	C8	1.552715
C7	O9	1.224561
C8	C12	1.532550
C8	N10	1.461296
C8	H11	1.094519
N10	C21	1.356611
N10	H13	1.006910
C12	S19	1.820274
C12	H14	1.087886
C12	H15	1.085485
O16	H17	0.967349
S19	H20	1.337135
C21	C23	1.518659
C21	O22	1.228330
C23	C26	1.534487
C23	H24	1.092553
C23	H25	1.091225
C26	C29	1.542670
C26	H27	1.092829
C26	H28	1.089603
C29	C34	1.530563
C29	N31	1.495818
C29	H30	1.081891
N31	H32	1.032234
N31	H38	1.028554
N31	H33	1.016247
C34	O36	1.313581
C34	O35	1.205651
O36	H37	0.982640

Total SCF energy

	Value	Units
Total Energy	-1406.23710205	Eh
Nuclear Repulsion	1938.85863415	Eh
Electronic Energy	-3345.09573620	Eh
One Electron Energy	-5762.39731051	Eh
Two Electron Energy	2417.30157431	Eh
Potential Energy	-2806.89872683	Eh
Kinetic Energy	1400.66162478	Eh
Virial Ratio	2.00398060
Dispersion correction	-0.083001187	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-0.38769	0.12166	-0.26602
y	-8.07407	5.99825	-2.07582
z	1.32342	-2.62714	-1.30371
μ [Debye]			6.26719

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1406.23710205	Eh
Final Single Point Energy	-1406.32749631
Nuclear Repulsion	1938.85863415	Eh
Zero point vibrational energy	0.31188092	Eh
Dispersion correction	-0.083001187	Eh


Total enthalpy	-1405.99122587	Eh
Final Gibbs free energy	-1406.0559485	Eh

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