/GSH GSH-H_cc_141_OptFreq

Title:	/GSH GSH-H_cc_141_OptFreq
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/303365
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_cc_141_OptFreq
N	-0.937322	-1.767174	2.392330
H	-0.671932	-2.441303	3.093623
C	-1.413342	-0.488209	2.840074
H	-2.101127	-0.036564	2.125525
C	-0.298714	0.503621	3.137866
O	0.879050	0.251676	3.119125
C	-0.605770	-2.138513	1.129125
C	-0.920324	-1.149233	-0.008518
O	-0.081117	-3.212539	0.903758
N	0.001703	-0.007261	0.014966
H	-1.907544	-0.726999	0.178895
C	-0.993091	-1.851058	-1.362548
H	-0.408812	0.914257	-0.025709
H	-1.139259	-1.096583	-2.136431
H	-0.078927	-2.394800	-1.587668
O	-0.804748	1.701182	3.436869
H	-0.080940	2.301541	3.660854
H	-1.989756	-0.616160	3.758677
S	-2.409637	-2.964817	-1.469135
H	-1.880574	-3.946578	-0.731212
C	1.343883	0.015481	0.004621
O	1.934082	1.106605	0.018930
C	2.151792	-1.265869	-0.053099
H	1.540371	-2.133929	-0.276651
H	2.835282	-1.129856	-0.895623
C	2.939513	-1.584950	1.231462
H	3.646523	-2.383614	0.993961
H	2.265009	-1.978992	1.989687
C	3.677547	-0.404804	1.869685
H	2.959777	0.224272	2.397690
N	4.321524	0.468788	0.843769
H	4.920507	-0.065826	0.217114
H	3.508629	0.912451	0.318461
C	4.761795	-0.825769	2.846039
O	5.887055	-0.405336	2.782027
O	4.305801	-1.680738	3.754221
H	5.026472	-1.904633	4.360741
H	4.917450	1.161623	1.296163

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	1.436252
N1	C7	1.357758
N1	H2	1.008312
C3	C5	1.521447
C3	H18	1.091996
C3	H4	1.089776
C5	O16	1.334026
C5	O6	1.204556
C7	C8	1.540081
C7	O9	1.216381
C8	C12	1.526843
C8	N10	1.467919
C8	H11	1.089958
N10	C21	1.342413
N10	H13	1.009640
C12	S19	1.805110
C12	H14	1.090639
C12	H15	1.087212
O16	H17	0.966694
S19	H20	1.337271
C21	C23	1.515885
C21	O22	1.240601
C23	C26	1.540264
C23	H25	1.093391
C23	H24	1.085053
C26	C29	1.531263
C26	H27	1.092764
C26	H28	1.088637
C29	C34	1.518576
C29	N31	1.493443
C29	H30	1.090743
N31	H33	1.064699
N31	H38	1.019710
N31	H32	1.018474
C34	O36	1.328043
C34	O35	1.202943
O36	H37	0.968175

Total SCF energy

	Value	Units
Total Energy	-1406.24034474	Eh
Nuclear Repulsion	1888.06023120	Eh
Electronic Energy	-3294.30057594	Eh
One Electron Energy	-5659.90595412	Eh
Two Electron Energy	2365.60537818	Eh
Potential Energy	-2806.89303178	Eh
Kinetic Energy	1400.65268704	Eh
Virial Ratio	2.00398932
Dispersion correction	-0.082589639	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	3.06285	-1.19736	1.86549
y	0.78220	0.79185	1.57405
z	-3.13052	3.89794	0.76742
μ [Debye]			6.50353

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1406.24034474	Eh
Final Single Point Energy	-1406.32737087
Nuclear Repulsion	1888.0602312	Eh
Zero point vibrational energy	0.31117691	Eh
Dispersion correction	-0.082589639	Eh


Total enthalpy	-1405.99289225	Eh
Final Gibbs free energy	-1406.0585709	Eh

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