/GSH GSH-H_ct_168_OptFreq

Title:	/GSH GSH-H_ct_168_OptFreq
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/302966
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_ct_168_OptFreq
N	-1.847409	-1.933356	-2.486275
H	-2.661457	-2.156895	-1.929291
C	-1.842191	-2.313841	-3.895401
H	-0.904831	-2.826083	-4.124330
C	-2.012854	-1.115775	-4.838829
O	-2.934022	-1.024540	-5.594260
C	-0.784604	-1.389719	-1.893756
C	-0.864708	-1.106359	-0.372971
O	0.254499	-1.122568	-2.501143
N	0.011498	0.005376	-0.050246
H	-0.493965	-2.001824	0.133888
C	-2.263462	-0.782070	0.169545
H	-0.380503	0.933701	-0.128092
H	-2.146267	-0.317534	1.147123
H	-2.773259	-0.082633	-0.494630
O	-1.052926	-0.182417	-4.761189
H	-0.378887	-0.441162	-4.109942
H	-2.672345	-2.992021	-4.071217
S	-3.240195	-2.302588	0.348245
H	-4.423259	-1.706964	0.532997
C	1.353152	-0.006025	-0.024640
O	1.965669	1.069657	0.027179
C	2.062872	-1.342535	0.003855
H	1.755488	-1.857584	0.918857
H	1.709355	-1.944679	-0.830598
C	3.591552	-1.270281	-0.011283
H	3.965503	-2.292709	0.043902
H	3.960131	-0.757664	0.880533
C	4.246739	-0.620561	-1.239115
H	5.283457	-0.956404	-1.307093
N	4.250603	0.871243	-1.140294
H	3.361856	1.135143	-0.601067
H	5.075551	1.226765	-0.665941
C	3.590284	-0.943146	-2.580172
O	3.336750	-0.093386	-3.390430
O	3.385799	-2.245411	-2.730118
H	2.970837	-2.394848	-3.592146
H	4.187461	1.260534	-2.086842

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	1.459600
N1	C7	1.332732
N1	H2	1.011373
C3	C5	1.534452
C3	H4	1.092449
C3	H18	1.086276
C5	O16	1.341136
C5	O6	1.194801
C7	C8	1.549031
C7	O9	1.232892
C8	C12	1.534927
C8	N10	1.451841
C8	H11	1.093716
N10	C21	1.341947
N10	H13	1.010699
C12	S19	1.816017
C12	H15	1.090978
C12	H14	1.088663
O16	H17	0.972317
S19	H20	1.337364
C21	C23	1.513530
C21	O22	1.238933
C23	C26	1.530461
C23	H24	1.094070
C23	H25	1.088055
C26	C29	1.535896
C26	H28	1.092686
C26	H27	1.090066
C29	C34	1.527556
C29	N31	1.495078
C29	H30	1.091877
N31	H32	1.072511
N31	H38	1.025421
N31	H33	1.015847
C34	O36	1.326722
C34	O35	1.201203
O36	H37	0.968306

Total SCF energy

	Value	Units
Total Energy	-1406.23810037	Eh
Nuclear Repulsion	1870.05449960	Eh
Electronic Energy	-3276.29259997	Eh
One Electron Energy	-5623.60608110	Eh
Two Electron Energy	2347.31348112	Eh
Potential Energy	-2806.88253310	Eh
Kinetic Energy	1400.64443273	Eh
Virial Ratio	2.00399364
Dispersion correction	-0.080102893	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	8.62082	-4.83316	3.78766
y	-0.79400	0.63282	-0.16118
z	10.38646	-7.11666	3.26981
μ [Debye]			12.72524

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1406.23810037	Eh
Final Single Point Energy	-1406.32365258
Nuclear Repulsion	1870.0544996	Eh
Zero point vibrational energy	0.31071043	Eh
Dispersion correction	-0.080102893	Eh


Total enthalpy	-1405.98951682	Eh
Final Gibbs free energy	-1406.05472455	Eh

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