/GSH GSH-H_ct_284_OptFreq

Title:	/GSH GSH-H_ct_284_OptFreq
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/302857
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_284_OptFreq
N	-1.656441	-0.795241	-2.640088
H	-2.411922	-0.234550	-2.279395
C	-1.612177	-0.922288	-4.075029
H	-0.655439	-0.574764	-4.470507
C	-2.725256	-0.079538	-4.654945
O	-3.493992	0.567084	-3.992595
C	-0.801605	-1.440524	-1.841882
C	-0.895249	-1.146172	-0.333460
O	0.086815	-2.172419	-2.270838
N	-0.037296	-0.005528	-0.021000
H	-0.507219	-2.031919	0.166376
C	-2.298862	-0.884849	0.203539
H	-0.454235	0.912158	-0.089423
H	-2.242765	-0.688365	1.273482
H	-2.743589	0.004828	-0.249910
O	-2.746036	-0.142408	-5.989031
H	-3.479967	0.403282	-6.302921
H	-1.743104	-1.960165	-4.390586
S	-3.442853	-2.244061	-0.125949
H	-2.943611	-3.088222	0.784090
C	1.319756	0.026443	-0.049751
O	1.936579	1.079210	-0.065596
C	2.081010	-1.291405	-0.039767
H	2.406761	-1.457131	0.989931
H	1.470979	-2.133801	-0.350553
C	3.319382	-1.194636	-0.927133
H	3.888139	-2.124171	-0.820502
H	3.946545	-0.362955	-0.599635
C	2.970381	-1.020055	-2.409035
H	2.220319	-1.740515	-2.736785
N	4.239282	-1.255484	-3.209174
H	4.909290	-0.508788	-3.006145
H	4.657058	-2.152473	-2.960057
C	2.481478	0.384840	-2.770540
O	1.351005	0.659140	-3.030737
O	3.519325	1.240097	-2.792745
H	3.187040	2.141383	-2.909666
H	4.061974	-1.251517	-4.214482

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	1.441234
N1	C7	1.335765
N1	H2	1.007584
C3	C5	1.511779
C3	H18	1.092660
C3	H4	1.092027
C5	O16	1.335728
C5	O6	1.203238
C7	C8	1.539724
C7	O9	1.228399
C8	C12	1.525381
C8	N10	1.461090
C8	H11	1.088555
N10	C21	1.357733
N10	H13	1.010281
C12	S19	1.806858
C12	H15	1.093125
C12	H14	1.089280
O16	H17	0.966933
S19	H20	1.337917
C21	C23	1.521950
C21	O22	1.220262
C23	C26	1.526548
C23	H24	1.092638
C23	H25	1.085521
C26	C29	1.532421
C26	H27	1.094938
C26	H28	1.091917
C29	C34	1.530830
C29	N31	1.518473
C29	H30	1.090447
N31	H32	1.023566
N31	H38	1.020832
N31	H33	1.020385
C34	O36	1.345022
C34	O35	1.192020
O36	H37	0.967678

Total SCF energy

	Value	Units
Total Energy	-1406.21855259	Eh
Nuclear Repulsion	1871.78291956	Eh
Electronic Energy	-3278.00147215	Eh
One Electron Energy	-5629.26069216	Eh
Two Electron Energy	2351.25922001	Eh
Potential Energy	-2806.84985708	Eh
Kinetic Energy	1400.63130449	Eh
Virial Ratio	2.00398909
Dispersion correction	-0.080221702	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	13.09740	-7.79988	5.29752
y	-5.33923	4.30622	-1.03301
z	3.18991	-4.76982	-1.57991
μ [Debye]			14.29453

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1406.21855259	Eh
Final Single Point Energy	-1406.30348462
Nuclear Repulsion	1871.78291956	Eh
Zero point vibrational energy	0.31029913	Eh
Dispersion correction	-0.080221702	Eh


Total enthalpy	-1405.96835334	Eh
Final Gibbs free energy	-1406.03510213	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License