/GSH GSH-H_tc_151_OptFreq

Title:	/GSH GSH-H_tc_151_OptFreq
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/302695
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_151_OptFreq
N	-0.228625	3.533287	0.293581
H	0.160013	4.233325	0.905431
C	-0.433298	3.886283	-1.098236
H	-1.391666	3.529241	-1.471666
C	0.666084	3.331427	-1.992497
O	0.463375	2.453284	-2.811997
C	-0.282452	2.289715	0.848815
C	-0.841981	1.151884	-0.023269
O	0.014659	2.079216	2.002815
N	0.015530	-0.020919	0.065652
H	-0.921406	1.438286	-1.071359
C	-2.231418	0.804527	0.523338
H	-0.468766	-0.908050	0.058026
H	-2.153571	0.620015	1.595498
H	-2.902434	1.650402	0.379027
O	1.842978	3.874843	-1.759711
H	2.529433	3.378480	-2.244905
H	-0.428738	4.973490	-1.171576
S	-2.949183	-0.695755	-0.184063
H	-3.070546	-0.250578	-1.441464
C	1.339064	0.007337	0.025376
O	1.988965	1.066978	-0.041845
C	2.079815	-1.312723	0.061328
H	2.683124	-1.300749	0.973821
H	1.394622	-2.154364	0.159804
C	2.970355	-1.554999	-1.174687
H	2.354258	-1.851904	-2.022832
H	3.624215	-2.401385	-0.954742
C	3.833704	-0.386025	-1.656247
H	4.639372	-0.763956	-2.289321
N	4.449023	0.363715	-0.513037
H	5.005566	1.139110	-0.875504
H	3.601427	0.775961	-0.014715
C	3.115655	0.715351	-2.446850
O	3.601857	1.826627	-2.491624
O	2.005258	0.333857	-3.018200
H	1.483630	1.139903	-3.268300
H	5.012978	-0.224746	0.094450

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	1.450397
N1	C7	1.362958
N1	H2	1.007697
C3	C5	1.521910
C3	H18	1.089687
C3	H4	1.088760
C5	O16	1.317031
C5	O6	1.218116
C7	C8	1.538916
C7	O9	1.210083
C8	C12	1.532962
C8	N10	1.455575
C8	H11	1.089416
N10	C21	1.324448
N10	H13	1.010743
C12	S19	1.807332
C12	H14	1.090702
C12	H15	1.089308
O16	H17	0.976222
S19	H20	1.339391
C21	C23	1.514121
C21	O22	1.244881
C23	C26	1.542560
C23	H24	1.093969
C23	H25	1.089746
C26	C29	1.530938
C26	H28	1.091915
C26	H27	1.089531
C29	C34	1.534170
C29	N31	1.499219
C29	H30	1.092115
N31	H33	1.066157
N31	H32	1.020960
N31	H38	1.016549
C34	O36	1.305741
C34	O35	1.213809
O36	H37	0.992147

Total SCF energy

	Value	Units
Total Energy	-1406.24360727	Eh
Nuclear Repulsion	1970.14243081	Eh
Electronic Energy	-3376.38603808	Eh
One Electron Energy	-5823.92088250	Eh
Two Electron Energy	2447.53484442	Eh
Potential Energy	-2806.88618635	Eh
Kinetic Energy	1400.64257908	Eh
Virial Ratio	2.00399890
Dispersion correction	-0.084623759	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	5.38398	-2.35800	3.02597
y	-6.19522	4.76826	-1.42696
z	0.88136	-1.34106	-0.45970
μ [Debye]			8.58363

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1406.24360727	Eh
Final Single Point Energy	-1406.33509996
Nuclear Repulsion	1970.14243081	Eh
Zero point vibrational energy	0.31197384	Eh
Dispersion correction	-0.084623759	Eh


Total enthalpy	-1406.00043528	Eh
Final Gibbs free energy	-1406.06382658	Eh

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