/GSH GSH-H_ct_286_OptFreq

Title:	/GSH GSH-H_ct_286_OptFreq
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/302855
Program:	Orca 5.0.2 - RELEASE
Author:	Haack, Alexander
Formula:	C10H18N3O6S
Calculation type:	Geometry optimization
Method:	DFT ( wB97X-D3BJ Grid 0.1 )

JOB |

Atomic coordinates [Å]

38
/GSH GSH-H_ct_286_OptFreq
N	-2.096141	-0.929604	-2.306321
H	-2.748688	-0.285443	-1.880556
C	-2.309708	-1.163644	-3.717588
H	-1.414754	-0.932828	-4.298441
C	-3.447162	-0.266673	-4.161763
O	-4.024560	0.485147	-3.421508
C	-1.125028	-1.506336	-1.612342
C	-0.980991	-1.120347	-0.132383
O	-0.325936	-2.291024	-2.148179
N	-0.046958	-0.016699	-0.003702
H	-0.584874	-2.003183	0.365429
C	-2.300047	-0.766851	0.550491
H	-0.426532	0.919087	-0.005971
H	-2.108210	-0.619212	1.610770
H	-2.709024	0.171300	0.166740
O	-3.713638	-0.421862	-5.456810
H	-4.446629	0.164131	-5.691991
H	-2.570742	-2.205905	-3.912932
S	-3.509474	-2.105084	0.332973
H	-3.781985	-2.289199	1.627535
C	1.323879	-0.041292	0.023093
O	1.966308	0.984283	0.067265
C	2.028923	-1.384213	-0.054088
H	2.775160	-1.396850	0.741473
H	1.349774	-2.217821	0.117376
C	2.714495	-1.490958	-1.423915
H	3.613622	-0.876642	-1.434382
H	2.059602	-1.113313	-2.211128
C	3.094527	-2.926366	-1.784433
H	3.645294	-2.943461	-2.724606
N	1.866126	-3.778039	-1.927977
H	1.866614	-4.438861	-1.139284
H	0.980144	-3.198068	-1.920549
C	3.935109	-3.586873	-0.697220
O	3.522317	-4.505201	-0.035332
O	5.119486	-3.011136	-0.574545
H	5.616323	-3.442727	0.136030
H	1.881497	-4.321936	-2.787125

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	1.446396
N1	C7	1.325627
N1	H2	1.010958
C3	C5	1.515140
C3	H18	1.092065
C3	H4	1.091608
C5	O16	1.331255
C5	O6	1.202747
C7	C8	1.536233
C7	O9	1.241533
C8	C12	1.526822
C8	N10	1.451556
C8	H11	1.088175
N10	C21	1.371319
N10	H13	1.009840
C12	S19	1.816837
C12	H15	1.093002
C12	H14	1.087562
O16	H17	0.967457
S19	H20	1.335684
C21	C23	1.518710
C21	O22	1.210979
C23	C26	1.535523
C23	H24	1.090847
C23	H25	1.088828
C26	C29	1.528003
C26	H28	1.091423
C26	H27	1.089001
C29	C34	1.524756
C29	N31	1.501639
C29	H30	1.089753
N31	H33	1.058955
N31	H32	1.028942
N31	H38	1.016954
C34	O36	1.322600
C34	O35	1.204915
O36	H37	0.968522

Total SCF energy

	Value	Units
Total Energy	-1406.24094987	Eh
Nuclear Repulsion	1803.47016546	Eh
Electronic Energy	-3209.71111534	Eh
One Electron Energy	-5490.79855967	Eh
Two Electron Energy	2281.08744434	Eh
Potential Energy	-2806.88713720	Eh
Kinetic Energy	1400.64618733	Eh
Virial Ratio	2.00399442
Dispersion correction	-0.078475139	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	5.00841	-3.54672	1.46169
y	-3.00288	0.73727	-2.26561
z	0.73944	-1.72336	-0.98392
μ [Debye]			7.29528

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1406.24094987	Eh
Final Single Point Energy	-1406.32412191
Nuclear Repulsion	1803.47016546	Eh
Zero point vibrational energy	0.30992625	Eh
Dispersion correction	-0.078475139	Eh


Total enthalpy	-1405.98979119	Eh
Final Gibbs free energy	-1406.05652456	Eh

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