/GSH GSH-H_tt_098_OptFreq

Title:	/GSH GSH-H_tt_098_OptFreq
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/302381
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_tt_098_OptFreq
N	-3.109159	1.636961	0.731020
H	-2.834484	2.598918	0.598546
C	-4.517373	1.330163	0.789221
H	-4.669053	0.364755	1.270240
C	-5.134252	1.282645	-0.600452
O	-4.559692	1.575492	-1.617020
C	-2.247203	0.693678	0.301262
C	-0.844954	1.185495	-0.071500
O	-2.529806	-0.488983	0.195127
N	-0.015485	-0.009994	-0.074659
H	-0.466610	1.887790	0.672349
C	-0.829023	1.851294	-1.459241
H	-0.546589	-0.873996	-0.090912
H	0.210959	1.999756	-1.746833
H	-1.297110	1.196468	-2.193609
O	-6.407932	0.886343	-0.547428
H	-6.761631	0.882718	-1.447156
H	-5.039400	2.083567	1.379729
S	-1.606277	3.482067	-1.516883
H	-2.838555	3.051855	-1.818481
C	1.304042	0.003457	-0.028575
O	1.943723	1.075051	0.041829
C	2.007443	-1.338765	-0.091741
H	1.324022	-2.119110	0.244445
H	2.206774	-1.547362	-1.148069
C	3.297800	-1.419578	0.737072
H	3.529502	-2.470818	0.906816
H	3.144481	-0.971144	1.721468
C	4.549969	-0.799961	0.105179
H	5.415895	-1.050821	0.720885
N	4.456633	0.684362	-0.008856
H	4.870486	0.967033	-0.902698
H	3.386355	0.956564	-0.000987
C	4.834600	-1.319431	-1.301073
O	5.011006	-0.588151	-2.239197
O	4.869846	-2.645830	-1.338156
H	5.088655	-2.931532	-2.237254
H	4.932185	1.158633	0.753020

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	1.442421
N1	C7	1.348126
N1	H2	1.009137
C3	C5	1.521180
C3	H18	1.090335
C3	H4	1.089219
C5	O16	1.334964
C5	O6	1.203864
C7	C8	1.532037
C7	O9	1.220580
C8	C12	1.539275
C8	N10	1.455068
C8	H11	1.090722
N10	C21	1.320400
N10	H13	1.014315
C12	S19	1.807448
C12	H15	1.089587
C12	H14	1.089180
O16	H17	0.966761
S19	H20	1.339609
C21	C23	1.516682
C21	O22	1.249985
C23	C26	1.535735
C23	H25	1.095023
C23	H24	1.090424
C26	C29	1.533343
C26	H28	1.092536
C26	H27	1.089773
C29	C34	1.525912
C29	N31	1.491620
C29	H30	1.091720
N31	H33	1.104378
N31	H32	1.024759
N31	H38	1.015646
C34	O36	1.327385
C34	O35	1.202483
O36	H37	0.968442

Total SCF energy

	Value	Units
Total Energy	-1406.26203115	Eh
Nuclear Repulsion	1758.15933361	Eh
Electronic Energy	-3164.42136476	Eh
One Electron Energy	-5401.60860326	Eh
Two Electron Energy	2237.18723849	Eh
Potential Energy	-2806.92258431	Eh
Kinetic Energy	1400.66055316	Eh
Virial Ratio	2.00399917
Dispersion correction	-0.077716312	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	10.23193	-5.92863	4.30329
y	-4.24546	2.90830	-1.33715
z	5.12926	-3.82749	1.30177
μ [Debye]			11.92234

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1406.26203115	Eh
Final Single Point Energy	-1406.34484191
Nuclear Repulsion	1758.15933361	Eh
Zero point vibrational energy	0.30997052	Eh
Dispersion correction	-0.077716312	Eh


Total enthalpy	-1406.01121455	Eh
Final Gibbs free energy	-1406.07703437	Eh

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