/GSH GSH-H_tt_367_OptFreq

Title:	/GSH GSH-H_tt_367_OptFreq
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/302128
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_367_OptFreq
N	0.119971	3.477219	1.061477
H	0.058789	3.858648	0.131655
C	0.384475	4.395154	2.155407
H	-0.312551	4.218211	2.975116
C	0.267997	5.850341	1.753033
O	0.401419	6.751578	2.526036
C	0.037921	2.163615	1.258068
C	-0.319702	1.333556	0.021271
O	0.155396	1.674509	2.388189
N	0.193524	-0.010695	0.081909
H	0.118789	1.829475	-0.848317
C	-1.847652	1.304681	-0.151265
H	-0.446881	-0.723666	0.398505
H	-2.245438	2.316609	-0.087927
H	-2.082264	0.918564	-1.143725
O	0.011241	6.015299	0.437840
H	-0.032627	6.965526	0.264946
H	1.390474	4.245318	2.553923
S	-2.717184	0.208486	0.994988
H	-2.282163	0.768180	2.130689
C	1.522722	-0.253489	-0.020201
O	2.343681	0.632466	-0.156287
C	1.948664	-1.723506	-0.000079
H	1.086273	-2.383967	0.129138
H	2.350896	-1.918870	-0.995405
C	3.053814	-1.982595	1.034579
H	3.675131	-1.088926	1.105604
H	3.709460	-2.796153	0.712473
C	2.533587	-2.303626	2.440542
H	3.334510	-2.255069	3.175828
N	1.906740	-3.676112	2.494395
H	0.883297	-3.470676	2.546440
H	2.120592	-4.237513	1.672415
C	1.380754	-1.361472	2.801250
O	0.242681	-1.794719	2.805038
O	1.779869	-0.148205	2.977554
H	1.032267	0.533180	2.845306
H	2.178486	-4.197947	3.325468

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	1.452326
N1	C7	1.330765
N1	H2	1.006876
C3	C5	1.514279
C3	H18	1.092383
C3	H4	1.090448
C5	O16	1.350136
C5	O6	1.194807
C7	C8	1.531848
C7	O9	1.237012
C8	C12	1.537932
C8	N10	1.440170
C8	H11	1.092883
N10	C21	1.355043
N10	H13	1.009296
C12	S19	1.808763
C12	H15	1.090461
C12	H14	1.089148
O16	H17	0.966824
S19	H20	1.338775
C21	C23	1.530615
C21	O22	1.215487
C23	C26	1.535904
C23	H24	1.093903
C23	H25	1.091161
C26	C29	1.533111
C26	H28	1.093389
C26	H27	1.090745
C29	C34	1.531923
C29	N31	1.509820
C29	H30	1.088339
N31	H32	1.045155
N31	H38	1.018253
N31	H33	1.018113
C34	O36	1.289338
C34	O35	1.217755
O36	H37	1.020139

Total SCF energy

	Value	Units
Total Energy	-1406.23540899	Eh
Nuclear Repulsion	1894.25949419	Eh
Electronic Energy	-3300.49490318	Eh
One Electron Energy	-5673.47922395	Eh
Two Electron Energy	2372.98432077	Eh
Potential Energy	-2806.87773922	Eh
Kinetic Energy	1400.64233024	Eh
Virial Ratio	2.00399322
Dispersion correction	-0.080461549	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	5.81184	-4.17674	1.63511
y	-14.20416	8.99931	-5.20484
z	-3.08868	2.91821	-0.17047
μ [Debye]			13.87390

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1406.23540899	Eh
Final Single Point Energy	-1406.3226902
Nuclear Repulsion	1894.25949419	Eh
Zero point vibrational energy	0.30933316	Eh
Dispersion correction	-0.080461549	Eh


Total enthalpy	-1405.98892307	Eh
Final Gibbs free energy	-1406.05452649	Eh

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