/GSH GSH-H_ct_165_OptFreq

Title:	/GSH GSH-H_ct_165_OptFreq
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/302969
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_165_OptFreq
N	-0.546634	-3.159240	1.573983
H	-0.728185	-3.690649	0.741095
C	-0.226932	-3.876276	2.802482
H	-0.872974	-3.533741	3.613095
C	1.238543	-3.648154	3.172784
O	2.110595	-4.468740	2.961264
C	-0.572660	-1.809999	1.537005
C	-0.894469	-1.116138	0.205539
O	-0.324246	-1.138927	2.534252
N	0.021699	-0.013391	-0.013587
H	-1.871325	-0.654773	0.369381
C	-1.038114	-2.044571	-1.005218
H	-0.362200	0.917130	0.035853
H	-0.146249	-2.656155	-1.153546
H	-1.897766	-2.700119	-0.859324
O	1.538316	-2.474744	3.699899
H	0.776742	-1.850342	3.557358
H	-0.378362	-4.939855	2.640382
S	-1.321479	-1.018579	-2.473849
H	-1.999944	-1.942732	-3.162641
C	1.389558	-0.022643	0.031700
O	2.024568	1.008775	0.054942
C	2.121249	-1.359495	0.018249
H	1.466579	-2.208310	0.210192
H	2.526869	-1.484547	-0.988591
C	3.247991	-1.333754	1.050795
H	2.811380	-1.154736	2.034570
H	3.914593	-0.497767	0.839295
C	4.024581	-2.658299	1.096074
H	3.406791	-3.478405	0.723883
N	4.404778	-3.036868	2.495230
H	5.314137	-3.512428	2.464327
H	4.503866	-2.213636	3.087534
C	5.317946	-2.656469	0.290090
O	6.369925	-3.002784	0.759521
O	5.118047	-2.251665	-0.956059
H	5.959399	-2.266981	-1.435637
H	3.658480	-3.649963	2.895828

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	1.457930
N1	C7	1.349999
N1	H2	1.004519
C3	C5	1.528653
C3	H4	1.091693
C3	H18	1.086466
C5	O16	1.320835
C5	O6	1.215967
C7	C8	1.535515
C7	O9	1.227415
C8	C12	1.532499
C8	N10	1.450321
C8	H11	1.092680
N10	C21	1.368640
N10	H13	1.007816
C12	S19	1.813789
C12	H14	1.091540
C12	H15	1.090885
O16	H17	0.995083
S19	H20	1.337463
C21	C23	1.524049
C21	O22	1.211446
C23	C26	1.528516
C23	H25	1.092654
C23	H24	1.089000
C26	C29	1.536086
C26	H27	1.091096
C26	H28	1.089938
C29	C34	1.523944
C29	N31	1.498500
C29	H30	1.092138
N31	H38	1.045622
N31	H32	1.026667
N31	H33	1.018996
C34	O36	1.325411
C34	O35	1.202896
O36	H37	0.968557

Total SCF energy

	Value	Units
Total Energy	-1406.22819803	Eh
Nuclear Repulsion	1890.99543286	Eh
Electronic Energy	-3297.22363088	Eh
One Electron Energy	-5664.56679305	Eh
Two Electron Energy	2367.34316217	Eh
Potential Energy	-2806.86359497	Eh
Kinetic Energy	1400.63539694	Eh
Virial Ratio	2.00399305
Dispersion correction	-0.082693177	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-1.80096	2.21867	0.41771
y	-5.83867	3.16969	-2.66897
z	1.19936	-0.43457	0.76479
μ [Debye]			7.13644

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1406.22819803	Eh
Final Single Point Energy	-1406.31611808
Nuclear Repulsion	1890.99543286	Eh
Zero point vibrational energy	0.31114144	Eh
Dispersion correction	-0.082693177	Eh


Total enthalpy	-1405.98172541	Eh
Final Gibbs free energy	-1406.04680988	Eh

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