/GSH GSH-H_tt_015_OptFreq

Title:	/GSH GSH-H_tt_015_OptFreq
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/302463
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_015_OptFreq
N	-2.883208	1.591951	1.460029
H	-2.612997	2.564460	1.449417
C	-4.093759	1.283683	2.187295
H	-4.826269	0.784223	1.549415
C	-4.673243	2.583818	2.698190
O	-4.168069	3.660912	2.511346
C	-2.162659	0.644146	0.846168
C	-0.951587	1.144294	0.037205
O	-2.438746	-0.544616	0.866298
N	-0.086815	-0.013656	-0.100790
H	-0.415247	1.921660	0.582601
C	-1.458836	1.686155	-1.310129
H	-0.587710	-0.892441	-0.040325
H	-1.705200	0.850721	-1.966375
H	-2.374387	2.254848	-1.151369
O	-5.803199	2.385079	3.376717
H	-6.129481	3.243118	3.680588
H	-3.897905	0.618545	3.031617
S	-0.310170	2.725979	-2.240002
H	-0.266968	3.746239	-1.375865
C	1.235081	0.005252	-0.060281
O	1.890411	1.065909	-0.006450
C	1.963438	-1.325966	-0.059244
H	2.620440	-1.293864	0.813634
H	1.269852	-2.150311	0.102951
C	2.787151	-1.627674	-1.331917
H	2.149591	-2.107063	-2.073424
H	3.569318	-2.344359	-1.074577
C	3.411625	-0.432201	-2.044963
H	4.135508	-0.780698	-2.785043
N	4.119355	0.482762	-1.091512
H	3.326832	0.846624	-0.437809
H	4.846845	-0.001118	-0.571325
C	2.351623	0.381323	-2.795625
O	1.303679	-0.078852	-3.141845
O	2.767296	1.629849	-3.021254
H	2.010076	2.146037	-3.341778
H	4.526553	1.275346	-1.584832

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	1.445468
N1	C7	1.339534
N1	H2	1.009406
C3	C5	1.512338
C3	H18	1.092542
C3	H4	1.092210
C5	O16	1.332928
C5	O6	1.204260
C7	C8	1.539891
C7	O9	1.220567
C8	C12	1.538253
C8	N10	1.451799
C8	H11	1.090603
N10	C21	1.322652
N10	H13	1.013319
C12	S19	1.807023
C12	H14	1.090552
C12	H15	1.089427
O16	H17	0.966969
S19	H20	1.337733
C21	C23	1.517447
C21	O22	1.247938
C23	C26	1.545713
C23	H24	1.092977
C23	H25	1.089456
C26	C29	1.525634
C26	H28	1.091626
C26	H27	1.089096
C29	C34	1.532618
C29	N31	1.499036
C29	H30	1.092326
N31	H32	1.089870
N31	H38	1.018511
N31	H33	1.016846
C34	O36	1.335107
C34	O35	1.195749
O36	H37	0.970859

Total SCF energy

	Value	Units
Total Energy	-1406.24617683	Eh
Nuclear Repulsion	1834.15727329	Eh
Electronic Energy	-3240.40345011	Eh
One Electron Energy	-5553.05718733	Eh
Two Electron Energy	2312.65373721	Eh
Potential Energy	-2806.89321482	Eh
Kinetic Energy	1400.64703800	Eh
Virial Ratio	2.00399754
Dispersion correction	-0.079479005	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	11.28655	-7.06403	4.22252
y	-6.93060	6.06156	-0.86904
z	-0.06711	-0.02808	-0.09519
μ [Debye]			10.96042

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1406.24617683	Eh
Final Single Point Energy	-1406.33238248
Nuclear Repulsion	1834.15727329	Eh
Zero point vibrational energy	0.30952273	Eh
Dispersion correction	-0.079479005	Eh


Total enthalpy	-1405.99846881	Eh
Final Gibbs free energy	-1406.0640974	Eh

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