/GSH GSH-H_tc_065_OptFreq

Title:	/GSH GSH-H_tc_065_OptFreq
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/302777
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_065_OptFreq
N	-0.259251	2.092433	-2.158341
H	0.002212	2.900856	-2.700946
C	-0.805329	0.962598	-2.866566
H	-1.475092	0.379423	-2.241011
C	0.231845	0.005460	-3.427104
O	0.099111	-1.186278	-3.478884
C	-0.298635	2.350528	-0.813185
C	-0.786310	1.226088	0.126180
O	0.018193	3.434487	-0.384333
N	0.027846	0.009008	-0.003601
H	-1.798709	0.950325	-0.176476
C	-0.840195	1.716953	1.572385
H	-0.446559	-0.877454	0.044627
H	-1.005844	0.859114	2.225861
H	0.102015	2.186311	1.846525
O	1.335274	0.636784	-3.898132
H	1.877012	-0.009971	-4.379951
H	-1.397193	1.310360	-3.718943
S	-2.220947	2.836701	1.878251
H	-1.679261	3.903626	1.282904
C	1.363092	0.014205	0.003279
O	2.000493	1.076613	0.016739
C	2.084486	-1.318175	-0.054881
H	2.833567	-1.307403	0.740042
H	1.395785	-2.137252	0.156019
C	2.738599	-1.603374	-1.416148
H	1.988289	-1.553306	-2.207004
H	3.093820	-2.635485	-1.401435
C	3.960512	-0.758213	-1.814410
H	4.770695	-0.885892	-1.096679
N	3.655865	0.699259	-1.904297
H	3.033411	0.882029	-2.698908
H	3.128128	1.000975	-1.021969
C	4.388567	-1.219004	-3.203108
O	3.970483	-0.700129	-4.208022
O	5.201977	-2.260862	-3.154468
H	5.398637	-2.560182	-4.055003
H	4.500531	1.252552	-2.031297

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	1.440941
N1	C7	1.370259
N1	H2	1.008132
C3	C5	1.518567
C3	H18	1.094435
C3	H4	1.086276
C5	O16	1.355726
C5	O6	1.200225
C7	C8	1.544215
C7	O9	1.207999
C8	C12	1.528189
C8	N10	1.470026
C8	H11	1.092061
N10	C21	1.335274
N10	H13	1.006579
C12	S19	1.803847
C12	H14	1.091035
C12	H15	1.087754
O16	H17	0.971556
S19	H20	1.336484
C21	C23	1.516255
C21	O22	1.239021
C23	C26	1.536961
C23	H24	1.092310
C23	H25	1.090722
C26	C29	1.538175
C26	H28	1.091628
C26	H27	1.091295
C29	C34	1.524481
C29	N31	1.491682
C29	H30	1.089879
N31	H33	1.071467
N31	H32	1.025797
N31	H38	1.017705
C34	O36	1.322675
C34	O35	1.205768
O36	H37	0.969139

Total SCF energy

	Value	Units
Total Energy	-1406.23299390	Eh
Nuclear Repulsion	1909.00532930	Eh
Electronic Energy	-3315.23832321	Eh
One Electron Energy	-5701.00585538	Eh
Two Electron Energy	2385.76753217	Eh
Potential Energy	-2806.87703882	Eh
Kinetic Energy	1400.64404492	Eh
Virial Ratio	2.00399027
Dispersion correction	-0.082602509	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	3.95003	-1.08150	2.86854
y	-5.77496	3.45194	-2.32302
z	1.75760	-3.00239	-1.24479
μ [Debye]			9.90141

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1406.2329939	Eh
Final Single Point Energy	-1406.32205995
Nuclear Repulsion	1909.0053293	Eh
Zero point vibrational energy	0.31082339	Eh
Dispersion correction	-0.082602509	Eh


Total enthalpy	-1405.98712257	Eh
Final Gibbs free energy	-1406.05191683	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License