/GSH GSH-H_tc_188_OptFreq

Title:	/GSH GSH-H_tc_188_OptFreq
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/302659
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_188_OptFreq
N	-1.085203	1.935058	2.208323
H	-1.766242	2.250517	2.884090
C	0.287002	2.352896	2.400251
H	0.755176	2.684070	1.474657
C	1.191726	1.267401	2.974377
O	2.388067	1.406942	3.059537
C	-1.680396	1.557347	1.015963
C	-0.762242	1.258786	-0.180613
O	-2.877762	1.431648	0.940829
N	0.042534	0.077419	0.103095
H	-0.059999	2.079144	-0.324676
C	-1.589017	1.075148	-1.452219
H	-0.434413	-0.809925	0.089231
H	-2.309966	0.267954	-1.317639
H	-2.167906	1.975504	-1.647290
O	0.601518	0.144619	3.368700
H	-0.350173	0.222766	3.195574
H	0.325271	3.197349	3.090592
S	-0.587275	0.630763	-2.887030
H	0.041241	1.804596	-3.023083
C	1.382029	0.068369	-0.001505
O	2.026692	1.115371	-0.122574
C	2.064007	-1.282037	0.072794
H	1.319054	-2.074101	0.154747
H	2.569193	-1.427699	-0.885924
C	3.049674	-1.435854	1.244141
H	3.269918	-2.497923	1.350598
H	2.584089	-1.119385	2.178899
C	4.407255	-0.740084	1.115149
H	5.028668	-1.047850	1.959570
N	4.301233	0.744723	1.149224
H	3.527116	1.035863	0.493901
H	4.008072	1.075026	2.073970
C	5.181475	-1.083688	-0.152608
O	5.730274	-0.251499	-0.822375
O	5.190336	-2.393366	-0.387068
H	5.735500	-2.566204	-1.168413
H	5.178584	1.168059	0.848522

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	1.447194
N1	C7	1.385151
N1	H2	1.009945
C3	C5	1.525269
C3	H18	1.091392
C3	H4	1.088847
C5	O16	1.328336
C5	O6	1.207458
C7	C8	1.537511
C7	O9	1.206288
C8	C12	1.527829
C8	N10	1.457320
C8	H11	1.089443
N10	C21	1.343603
N10	H13	1.007497
C12	S19	1.805449
C12	H14	1.090615
C12	H15	1.088029
O16	H17	0.970461
S19	H20	1.338442
C21	C23	1.514665
C21	O22	1.235500
C23	C26	1.538588
C23	H25	1.093421
C23	H24	1.090430
C26	C29	1.530935
C26	H28	1.091190
C26	H27	1.089877
C29	C34	1.524693
C29	N31	1.488977
C29	H30	1.092667
N31	H32	1.055210
N31	H33	1.024792
N31	H38	1.019500
C34	O36	1.330529
C34	O35	1.200961
O36	H37	0.968285

Total SCF energy

	Value	Units
Total Energy	-1406.24890584	Eh
Nuclear Repulsion	1891.59156591	Eh
Electronic Energy	-3297.84047175	Eh
One Electron Energy	-5666.06580387	Eh
Two Electron Energy	2368.22533212	Eh
Potential Energy	-2806.91289975	Eh
Kinetic Energy	1400.66399391	Eh
Virial Ratio	2.00398733
Dispersion correction	-0.082779316	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	2.37291	-0.52965	1.84327
y	-1.01774	0.49565	-0.52209
z	2.74120	-1.51318	1.22803
μ [Debye]			5.78406

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1406.24890584	Eh
Final Single Point Energy	-1406.33681448
Nuclear Repulsion	1891.59156591	Eh
Zero point vibrational energy	0.31120219	Eh
Dispersion correction	-0.082779316	Eh


Total enthalpy	-1406.00148234	Eh
Final Gibbs free energy	-1406.06675585	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License