/GSH GSH-H_ct_008_OptFreq

Title:	/GSH GSH-H_ct_008_OptFreq
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/303125
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_008_OptFreq
N	-3.030124	-1.687386	-1.031168
H	-2.667495	-2.625442	-1.060640
C	-4.081471	-1.335339	-1.955072
H	-4.801690	-2.149893	-2.034271
C	-3.512232	-1.036457	-3.334905
O	-2.352023	-1.138666	-3.630221
C	-2.225984	-0.717116	-0.544968
C	-0.943733	-1.191853	0.159064
O	-2.481521	0.470229	-0.609938
N	-0.057908	-0.038911	0.155739
H	-0.504133	-2.008021	-0.414930
C	-1.227282	-1.662475	1.595429
H	-0.539335	0.852433	0.075633
H	-0.279575	-1.761860	2.126619
H	-1.812992	-0.914057	2.128832
O	-4.478599	-0.655716	-4.177138
H	-4.076392	-0.478385	-5.037856
H	-4.610438	-0.453435	-1.596128
S	-2.013337	-3.285040	1.706315
H	-3.271938	-2.880471	1.508384
C	1.266050	-0.024227	0.095327
O	1.875970	1.063149	0.058401
C	2.011578	-1.345496	0.047772
H	1.500804	-2.074370	0.676890
H	1.930853	-1.730974	-0.974314
C	3.476594	-1.277254	0.498060
H	3.818008	-2.296146	0.680473
H	3.550698	-0.747288	1.450522
C	4.481350	-0.656965	-0.481470
H	5.490577	-0.855223	-0.115184
N	4.304376	0.816692	-0.620041
H	4.448365	1.072932	-1.601511
H	3.263080	1.041771	-0.330465
C	4.399065	-1.235563	-1.890612
O	4.306591	-0.546881	-2.871194
O	4.456834	-2.562997	-1.882003
H	4.444241	-2.883947	-2.795616
H	4.946355	1.339433	-0.031899

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	1.443214
N1	C7	1.350724
N1	H2	1.006140
C3	C5	1.522269
C3	H4	1.090177
C3	H18	1.089221
C5	O16	1.337230
C5	O6	1.201559
C7	C8	1.537922
C7	O9	1.216268
C8	C12	1.537865
C8	N10	1.453951
C8	H11	1.090343
N10	C21	1.325417
N10	H13	1.016210
C12	S19	1.806349
C12	H14	1.090958
C12	H15	1.089819
O16	H17	0.966464
S19	H20	1.336761
C21	C23	1.517836
C21	O22	1.247298
C23	C26	1.534173
C23	H25	1.095340
C23	H24	1.089925
C26	C29	1.534201
C26	H28	1.092492
C26	H27	1.089944
C29	C34	1.525525
C29	N31	1.490700
C29	H30	1.091792
N31	H33	1.103998
N31	H32	1.024537
N31	H38	1.015532
C34	O36	1.328718
C34	O35	1.201822
O36	H37	0.968430

Total SCF energy

	Value	Units
Total Energy	-1406.25056117	Eh
Nuclear Repulsion	1759.77597633	Eh
Electronic Energy	-3166.02653750	Eh
One Electron Energy	-5404.41200417	Eh
Two Electron Energy	2238.38546667	Eh
Potential Energy	-2806.89516812	Eh
Kinetic Energy	1400.64460696	Eh
Virial Ratio	2.00400241
Dispersion correction	-0.076957524	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	8.68122	-4.72184	3.95938
y	-0.82990	0.49108	-0.33882
z	6.78905	-6.18023	0.60882
μ [Debye]			10.21857

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1406.25056117	Eh
Final Single Point Energy	-1406.33326027
Nuclear Repulsion	1759.77597633	Eh
Zero point vibrational energy	0.3092264	Eh
Dispersion correction	-0.076957524	Eh


Total enthalpy	-1405.99933764	Eh
Final Gibbs free energy	-1406.06595009	Eh

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