/GSH GSH-H_tc_062_OptFreq

Title:	/GSH GSH-H_tc_062_OptFreq
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/302780
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_062_OptFreq
N	-0.841618	2.455090	-1.695894
H	-1.356978	3.208276	-2.128257
C	0.431300	2.148471	-2.296467
H	0.724199	1.117901	-2.124633
C	1.609070	3.025199	-1.897293
O	2.703906	2.897752	-2.392756
C	-1.335691	2.215320	-0.447689
C	-0.783798	1.154852	0.526850
O	-2.296658	2.833127	-0.038230
N	0.028615	0.036167	0.036184
H	-1.695355	0.689038	0.901470
C	-0.146401	1.906939	1.706649
H	-0.427767	-0.860978	0.034710
H	0.640010	2.575427	1.370711
H	-0.937149	2.480968	2.182406
O	1.317126	3.954534	-0.990635
H	2.124019	4.459499	-0.816904
H	0.332593	2.254642	-3.378315
S	0.522841	0.711155	2.906173
H	0.605103	1.548227	3.945360
C	1.376583	0.044804	0.066750
O	2.006308	1.095252	0.078981
C	2.075730	-1.290815	0.201988
H	1.853418	-1.641914	1.216449
H	1.624333	-2.027194	-0.466318
C	3.588731	-1.263634	-0.043413
H	3.791526	-1.229549	-1.113200
H	3.994363	-2.210867	0.316584
C	4.410512	-0.120256	0.564639
H	5.444647	-0.458568	0.671647
N	3.975714	0.321824	1.933169
H	2.951522	0.423598	2.006443
H	4.312578	-0.281215	2.679247
C	4.477358	1.192232	-0.230449
O	4.622447	2.241515	0.349972
O	4.436192	1.005724	-1.528297
H	4.224983	1.848326	-1.976731
H	4.357102	1.277911	2.029664

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	1.440494
N1	C7	1.363676
N1	H2	1.009863
C3	C5	1.521556
C3	H18	1.091517
C3	H4	1.085077
C5	O16	1.330761
C5	O6	1.208467
C7	C8	1.542370
C7	O9	1.213590
C8	C12	1.537477
C8	N10	1.467046
C8	H11	1.090073
N10	C21	1.348342
N10	H13	1.006556
C12	S19	1.821165
C12	H15	1.086801
C12	H14	1.085437
O16	H17	0.967599
S19	H20	1.336924
C21	C23	1.513596
C21	O22	1.224804
C23	C26	1.533014
C23	H24	1.096277
C23	H25	1.092083
C26	C29	1.533742
C26	H28	1.091506
C26	H27	1.089372
C29	C34	1.535988
C29	N31	1.502451
C29	H30	1.093316
N31	H38	1.033862
N31	H32	1.031841
N31	H33	1.016743
C34	O36	1.311827
C34	O35	1.207863
O36	H37	0.977589

Total SCF energy

	Value	Units
Total Energy	-1406.21879637	Eh
Nuclear Repulsion	2000.45405476	Eh
Electronic Energy	-3406.67285113	Eh
One Electron Energy	-5884.45574068	Eh
Two Electron Energy	2477.78288955	Eh
Potential Energy	-2806.87450079	Eh
Kinetic Energy	1400.65570442	Eh
Virial Ratio	2.00397178
Dispersion correction	-0.086226159	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	3.94152	-1.75277	2.18875
y	-9.89504	7.17758	-2.71745
z	4.43747	-2.83056	1.60691
μ [Debye]			9.76439

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1406.21879637	Eh
Final Single Point Energy	-1406.31241894
Nuclear Repulsion	2000.45405476	Eh
Zero point vibrational energy	0.31160301	Eh
Dispersion correction	-0.086226159	Eh


Total enthalpy	-1405.97649764	Eh
Final Gibbs free energy	-1406.04030592	Eh

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