/GSH GSH-H_cc_089_OptFreq

Title:	/GSH GSH-H_cc_089_OptFreq
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/303416
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_089_OptFreq
N	-1.723618	-1.336329	2.181508
H	-2.526807	-1.537608	2.758823
C	-0.436607	-1.657436	2.730619
H	0.350346	-1.069111	2.271992
C	-0.046652	-3.124908	2.655903
O	1.103979	-3.520287	2.570571
C	-2.071779	-1.226573	0.856256
C	-1.018291	-0.955544	-0.241536
O	-3.230245	-1.319495	0.519396
N	0.003058	0.018482	0.122481
H	-1.626780	-0.473978	-1.009015
C	-0.591100	-2.294067	-0.847890
H	-0.347411	0.965355	0.156496
H	0.022810	-2.893002	-0.177181
H	-1.503520	-2.863235	-1.021014
O	-1.077766	-3.945556	2.722736
H	-0.767132	-4.862144	2.709722
H	-0.431937	-1.402083	3.794608
S	0.326869	-2.165934	-2.399871
H	-0.701924	-1.778199	-3.161536
C	1.358528	0.028800	0.291704
O	1.928241	1.078885	0.520371
C	2.170718	-1.258631	0.237641
H	1.622344	-2.085657	0.681652
H	2.332454	-1.505974	-0.813730
C	3.509647	-1.042108	0.938103
H	3.363165	-0.659646	1.952506
H	4.074232	-0.276819	0.408512
C	4.357167	-2.310677	0.994870
H	4.409098	-2.792400	0.018013
N	3.800783	-3.293666	1.987702
H	2.786723	-3.182573	2.175976
H	3.955197	-4.257226	1.696013
C	5.765515	-2.002714	1.497644
O	6.126985	-2.319928	2.602531
O	6.479492	-1.348179	0.600086
H	7.350318	-1.137481	0.968590
H	4.338819	-3.156034	2.856333

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	1.435629
N1	C7	1.374611
N1	H2	1.009415
C3	C5	1.520237
C3	H18	1.094212
C3	H4	1.084325
C5	O16	1.319517
C5	O6	1.219655
C7	C8	1.545458
C7	O9	1.210022
C8	C12	1.530294
C8	N10	1.457528
C8	H11	1.091416
N10	C21	1.366031
N10	H13	1.010225
C12	S19	1.807686
C12	H15	1.089236
C12	H14	1.088788
O16	H17	0.967882
S19	H20	1.337493
C21	C23	1.523172
C21	O22	1.216363
C23	C26	1.526519
C23	H25	1.092116
C23	H24	1.087121
C26	C29	1.526689
C26	H27	1.093960
C26	H28	1.088527
C29	C34	1.526783
C29	N31	1.503844
C29	H30	1.090414
N31	H32	1.037356
N31	H38	1.030992
N31	H33	1.018516
C34	O36	1.320526
C34	O35	1.205015
O36	H37	0.968776

Total SCF energy

	Value	Units
Total Energy	-1406.21031405	Eh
Nuclear Repulsion	1857.21297183	Eh
Electronic Energy	-3263.42328588	Eh
One Electron Energy	-5597.40646688	Eh
Two Electron Energy	2333.98318100	Eh
Potential Energy	-2806.84031352	Eh
Kinetic Energy	1400.62999947	Eh
Virial Ratio	2.00398415
Dispersion correction	-0.080854413	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	2.99626	-0.34682	2.64945
y	-3.14146	0.52624	-2.61523
z	1.10308	0.34720	1.45028
μ [Debye]			10.15521

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1406.21031405	Eh
Final Single Point Energy	-1406.29631481
Nuclear Repulsion	1857.21297183	Eh
Zero point vibrational energy	0.31060563	Eh
Dispersion correction	-0.080854413	Eh


Total enthalpy	-1405.96119326	Eh
Final Gibbs free energy	-1406.02768456	Eh

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