/GSH GSH-H_tc_103_OptFreq

Title:	/GSH GSH-H_tc_103_OptFreq
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/302740
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_103_OptFreq
N	-2.687419	0.366743	1.247226
H	-3.236139	0.505445	2.083284
C	-3.102720	-0.711798	0.374486
H	-4.183181	-0.681671	0.232684
C	-2.761656	-2.061911	0.989092
O	-3.483467	-2.708927	1.683958
C	-1.717080	1.319318	1.089078
C	-0.792219	1.287152	-0.138710
O	-1.581191	2.203325	1.904940
N	-0.034811	0.042195	-0.222726
H	-0.060570	2.062936	0.067622
C	-1.519295	1.672692	-1.436713
H	-0.497757	-0.848395	-0.117938
H	-2.397692	1.064271	-1.638737
H	-1.872953	2.697675	-1.318451
O	-1.491638	-2.451615	0.679245
H	-1.333942	-3.291582	1.132172
H	-2.631574	-0.624438	-0.600962
S	-0.454406	1.668926	-2.897485
H	-0.609566	0.377780	-3.209379
C	1.297327	0.033122	-0.275143
O	1.966620	1.077894	-0.302411
C	1.963494	-1.330607	-0.268968
H	2.206471	-1.566295	0.772363
H	1.247678	-2.085301	-0.597287
C	3.220240	-1.429475	-1.145695
H	3.039701	-0.976342	-2.124922
H	3.423762	-2.486267	-1.321319
C	4.504413	-0.838126	-0.546253
H	4.641421	-1.195319	0.475166
N	4.464422	0.650418	-0.530905
H	5.039497	1.039137	0.212583
H	4.852420	0.989009	-1.416141
C	5.713004	-1.236506	-1.389106
O	6.281866	-0.456521	-2.104585
O	6.013214	-2.521441	-1.243709
H	6.767415	-2.737615	-1.811525
H	3.419531	0.955791	-0.413390

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	1.448241
N1	C7	1.368929
N1	H2	1.009616
C3	C5	1.522127
C3	H4	1.090143
C3	H18	1.086788
C5	O16	1.364119
C5	O6	1.192677
C7	C8	1.537487
C7	O9	1.210605
C8	C12	1.536910
C8	N10	1.459672
C8	H11	1.086151
N10	C21	1.333200
N10	H13	1.009183
C12	S19	1.807722
C12	H15	1.090711
C12	H14	1.087461
O16	H17	0.967241
S19	H20	1.337315
C21	C23	1.517753
C21	O22	1.241066
C23	C26	1.535525
C23	H24	1.094969
C23	H25	1.090756
C26	C29	1.535619
C26	H27	1.093988
C26	H28	1.090447
C29	C34	1.526368
C29	N31	1.489160
C29	H30	1.090713
N31	H38	1.094924
N31	H33	1.024124
N31	H32	1.017147
C34	O36	1.327526
C34	O35	1.201620
O36	H37	0.968486

Total SCF energy

	Value	Units
Total Energy	-1406.23134619	Eh
Nuclear Repulsion	1794.46813256	Eh
Electronic Energy	-3200.69947875	Eh
One Electron Energy	-5472.60613022	Eh
Two Electron Energy	2271.90665147	Eh
Potential Energy	-2806.85839510	Eh
Kinetic Energy	1400.62704891	Eh
Virial Ratio	2.00400128
Dispersion correction	-0.077109691	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	4.04117	-0.67290	3.36828
y	-3.42433	1.42183	-2.00250
z	-2.37046	1.77446	-0.59600
μ [Debye]			10.07479

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1406.23134619	Eh
Final Single Point Energy	-1406.31385773
Nuclear Repulsion	1794.46813256	Eh
Zero point vibrational energy	0.30938529	Eh
Dispersion correction	-0.077109691	Eh


Total enthalpy	-1405.98022822	Eh
Final Gibbs free energy	-1406.04711813	Eh

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