/GSH GSH-H_tc_358_OptFreq

Title:	/GSH GSH-H_tc_358_OptFreq
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/302497
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_358_OptFreq
N	-0.874785	1.976745	2.204205
H	-1.118090	2.782771	2.760198
C	-0.545391	0.748978	2.882008
H	-1.031069	0.739831	3.860693
C	0.952863	0.588751	3.127923
O	1.510351	-0.476670	3.215625
C	-0.740671	2.282672	0.861986
C	-0.844402	1.182565	-0.206692
O	-0.688894	3.432597	0.504547
N	-0.022780	-0.014976	-0.030211
H	-0.538378	1.694737	-1.120137
C	-2.299792	0.708186	-0.342537
H	-0.464931	-0.899533	-0.222843
H	-2.379696	0.082551	-1.233734
H	-2.568060	0.092086	0.519496
O	1.659679	1.719109	3.255296
H	1.126971	2.481916	2.990359
H	-0.889862	-0.133011	2.349828
S	-3.542001	2.011731	-0.376284
H	-3.018703	2.709171	-1.391608
C	1.311890	-0.001463	0.113871
O	1.925452	1.055884	0.277100
C	1.983193	-1.364152	0.101501
H	1.600977	-1.933559	0.953166
H	1.655982	-1.888558	-0.799829
C	3.512139	-1.333787	0.119751
H	3.890443	-0.625542	-0.622233
H	3.870990	-2.321055	-0.171297
C	4.136233	-1.024933	1.484788
H	3.664691	-1.630174	2.259146
N	3.977664	0.412558	1.857645
H	4.901770	0.856698	1.805389
H	3.288736	0.864999	1.207473
C	5.637701	-1.297085	1.484904
O	6.452698	-0.422219	1.619275
O	5.906991	-2.584435	1.314866
H	6.867098	-2.710124	1.316547
H	3.600579	0.510896	2.799924

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	1.440600
N1	C7	1.383159
N1	H2	1.008962
C3	C5	1.526732
C3	H4	1.092607
C3	H18	1.086177
C5	O16	1.339224
C5	O6	1.205656
C7	C8	1.537227
C7	O9	1.205310
C8	C12	1.536766
C8	N10	1.462981
C8	H11	1.091033
N10	C21	1.342493
N10	H13	1.007495
C12	S19	1.800959
C12	H15	1.092999
C12	H14	1.091804
O16	H17	0.967390
S19	H20	1.338337
C21	C23	1.519119
C21	O22	1.233323
C23	C26	1.529356
C23	H24	1.093456
C23	H25	1.092916
C26	C29	1.532387
C26	H27	1.093282
C26	H28	1.090037
C29	C34	1.525933
C29	N31	1.493502
C29	H30	1.090091
N31	H33	1.049785
N31	H32	1.026627
N31	H38	1.019683
C34	O36	1.326160
C34	O35	1.203190
O36	H37	0.968301

Total SCF energy

	Value	Units
Total Energy	-1406.23579739	Eh
Nuclear Repulsion	1882.12224853	Eh
Electronic Energy	-3288.35804592	Eh
One Electron Energy	-5647.13543087	Eh
Two Electron Energy	2358.77738494	Eh
Potential Energy	-2806.87844384	Eh
Kinetic Energy	1400.64264645	Eh
Virial Ratio	2.00399327
Dispersion correction	-0.083141301	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	0.64956	0.86060	1.51016
y	-7.50956	5.24740	-2.26216
z	-2.35183	2.71032	0.35849
μ [Debye]			6.97328

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1406.23579739	Eh
Final Single Point Energy	-1406.32497793
Nuclear Repulsion	1882.12224853	Eh
Zero point vibrational energy	0.31020719	Eh
Dispersion correction	-0.083141301	Eh


Total enthalpy	-1405.98949088	Eh
Final Gibbs free energy	-1406.0551016	Eh

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