/GSH GSH-H_cc_291_OptFreq

Title:	/GSH GSH-H_cc_291_OptFreq
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/303217
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_291_OptFreq
N	-2.058743	-0.958533	-2.068846
H	-2.953600	-0.821672	-2.512282
C	-0.997562	-1.537377	-2.847142
H	-1.170824	-1.318240	-3.901826
C	-0.895056	-3.050067	-2.702052
O	-1.682550	-3.744605	-2.129834
C	-2.100562	-0.870675	-0.712799
C	-0.791915	-1.164563	0.048811
O	-3.088545	-0.506084	-0.114257
N	0.077170	0.003189	-0.124859
H	-0.307546	-2.038778	-0.379497
C	-1.080084	-1.438620	1.521731
H	-0.358571	0.914583	-0.065983
H	-0.139124	-1.464856	2.074261
H	-1.699610	-0.645827	1.936756
O	0.224121	-3.504919	-3.301228
H	0.214629	-4.470269	-3.243978
H	-0.031922	-1.088513	-2.607155
S	-1.850109	-3.048371	1.780376
H	-3.045267	-2.723805	1.275430
C	1.410322	0.031510	-0.152199
O	2.002840	1.125122	-0.177527
C	2.166223	-1.284670	-0.156659
H	2.073012	-1.737019	0.835770
H	1.671712	-1.975553	-0.841516
C	3.637560	-1.195488	-0.575168
H	3.730135	-0.676971	-1.533652
H	3.989304	-2.215037	-0.736637
C	4.602418	-0.554385	0.432907
H	4.400978	-0.917525	1.441464
N	4.481043	0.931642	0.420655
H	5.147515	1.296971	-0.266798
H	3.456864	1.165123	0.153106
C	6.048114	-0.872585	0.057703
O	6.780831	-0.049097	-0.421252
O	6.352540	-2.140305	0.300978
H	7.266497	-2.307584	0.027240
H	4.722211	1.344823	1.318383

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	1.437675
N1	C7	1.359533
N1	H2	1.008035
C3	C5	1.523086
C3	H18	1.091574
C3	H4	1.091054
C5	O16	1.348503
C5	O6	1.195811
C7	C8	1.542393
C7	O9	1.211317
C8	C12	1.525661
C8	N10	1.465986
C8	H11	1.087342
N10	C21	1.333733
N10	H13	1.011917
C12	S19	1.803090
C12	H14	1.091505
C12	H15	1.088384
O16	H17	0.967093
S19	H20	1.337429
C21	C23	1.517806
C21	O22	1.244068
C23	C26	1.532298
C23	H24	1.094634
C23	H25	1.091279
C26	C29	1.535636
C26	H27	1.093673
C26	H28	1.090539
C29	C34	1.527110
C29	N31	1.491026
C29	H30	1.090704
N31	H33	1.083992
N31	H32	1.024813
N31	H38	1.017249
C34	O36	1.326262
C34	O35	1.201834
O36	H37	0.968624

Total SCF energy

	Value	Units
Total Energy	-1406.23505584	Eh
Nuclear Repulsion	1807.30228858	Eh
Electronic Energy	-3213.53734443	Eh
One Electron Energy	-5498.32850514	Eh
Two Electron Energy	2284.79116071	Eh
Potential Energy	-2806.86780060	Eh
Kinetic Energy	1400.63274476	Eh
Virial Ratio	2.00399984
Dispersion correction	-0.078298008	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	8.11451	-3.42994	4.68457
y	3.63238	-2.42047	1.21192
z	0.37894	-0.51483	-0.13590
μ [Debye]			12.30409

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1406.23505584	Eh
Final Single Point Energy	-1406.31879199
Nuclear Repulsion	1807.30228858	Eh
Zero point vibrational energy	0.30926708	Eh
Dispersion correction	-0.078298008	Eh


Total enthalpy	-1405.98539784	Eh
Final Gibbs free energy	-1406.05198677	Eh

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