/GSH GSH-H_tc_290_OptFreq

Title:	/GSH GSH-H_tc_290_OptFreq
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/302563
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_290_OptFreq
N	-0.415274	1.688010	2.487227
H	-0.269298	2.408381	3.178189
C	-0.998853	0.464593	2.957819
H	-1.631748	0.648205	3.830526
C	0.009169	-0.594798	3.363728
O	1.215861	-0.498508	3.317993
C	-0.503800	2.229857	1.223151
C	-0.785053	1.325172	0.006530
O	-0.327120	3.409509	1.046697
N	-0.038300	0.070549	0.051407
H	-0.417777	1.929143	-0.823781
C	-2.267465	1.022481	-0.225864
H	-0.524109	-0.799140	-0.093109
H	-2.378829	0.631071	-1.237724
H	-2.627470	0.264915	0.472672
O	-0.611579	-1.689709	3.794934
H	0.043824	-2.331767	4.099766
H	-1.657347	0.014894	2.218206
S	-3.245737	2.537164	-0.036695
H	-4.408884	1.965243	-0.368207
C	1.305936	0.081529	0.095821
O	1.923563	1.144233	0.141063
C	2.009303	-1.265140	0.106485
H	1.553214	-1.905955	0.865334
H	1.822838	-1.742672	-0.859368
C	3.520203	-1.156997	0.316638
H	3.939875	-0.428140	-0.380454
H	3.973968	-2.120385	0.085888
C	3.948497	-0.802158	1.744475
H	3.508086	-1.506659	2.452064
N	3.526341	0.573563	2.151773
H	3.117331	1.064952	1.325702
H	2.769955	0.520923	2.841759
C	5.464209	-0.847026	1.922352
O	6.095414	0.093034	2.328192
O	5.967905	-2.030236	1.595646
H	6.925820	-2.013992	1.735996
H	4.347183	1.066610	2.519553

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	1.434842
N1	C7	1.378159
N1	H2	1.008797
C3	C5	1.517623
C3	H4	1.093566
C3	H18	1.087599
C5	O16	1.330450
C5	O6	1.211391
C7	C8	1.541987
C7	O9	1.205790
C8	C12	1.530743
C8	N10	1.460730
C8	H11	1.090454
N10	C21	1.345014
N10	H13	1.006605
C12	S19	1.813027
C12	H15	1.091541
C12	H14	1.090626
O16	H17	0.966806
S19	H20	1.337873
C21	C23	1.519328
C21	O22	1.229980
C23	C26	1.529274
C23	H25	1.093471
C23	H24	1.092938
C26	C29	1.532340
C26	H27	1.092380
C26	H28	1.089617
C29	C34	1.526773
C29	N31	1.495565
C29	H30	1.091314
N31	H32	1.044579
N31	H38	1.025738
N31	H33	1.025169
C34	O36	1.326813
C34	O35	1.202846
O36	H37	0.968278

Total SCF energy

	Value	Units
Total Energy	-1406.23947998	Eh
Nuclear Repulsion	1892.07816246	Eh
Electronic Energy	-3298.31764244	Eh
One Electron Energy	-5667.60245658	Eh
Two Electron Energy	2369.28481414	Eh
Potential Energy	-2806.90457233	Eh
Kinetic Energy	1400.66509235	Eh
Virial Ratio	2.00397981
Dispersion correction	-0.081176834	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-0.64421	1.77711	1.13291
y	-9.06663	5.42194	-3.64469
z	-2.41033	3.25675	0.84643
μ [Debye]			9.93699

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1406.23947998	Eh
Final Single Point Energy	-1406.32781797
Nuclear Repulsion	1892.07816246	Eh
Zero point vibrational energy	0.31029966	Eh
Dispersion correction	-0.081176834	Eh


Total enthalpy	-1405.99261308	Eh
Final Gibbs free energy	-1406.05817399	Eh

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