/GSH GSH-H_tc_357_OptFreq

Title:	/GSH GSH-H_tc_357_OptFreq
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/302498
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_357_OptFreq
N	-1.248572	2.024322	1.990566
H	-1.941020	2.313183	2.663271
C	0.091240	2.553928	2.123894
H	0.224124	2.866661	3.159900
C	0.327315	3.803029	1.260906
O	-0.429049	4.728493	1.270536
C	-1.775584	1.454723	0.876684
C	-0.811559	1.160344	-0.292916
O	-2.954414	1.171653	0.795728
N	0.039706	0.012864	0.008612
H	-0.160395	2.017269	-0.461587
C	-1.595425	0.895697	-1.583865
H	-0.432737	-0.872233	-0.134014
H	-2.361053	1.657433	-1.710031
H	-0.911394	0.955946	-2.431286
O	1.438661	3.795925	0.508184
H	1.819462	2.904423	0.459335
H	0.831695	1.782773	1.923052
S	-2.349359	-0.747154	-1.686530
H	-3.282552	-0.533134	-0.752004
C	1.380050	0.031177	0.028840
O	2.073967	1.040624	0.061650
C	2.039636	-1.349795	0.001233
H	1.443388	-2.041954	0.604704
H	1.994734	-1.707895	-1.032569
C	3.489711	-1.255739	0.465146
H	3.546245	-0.955746	1.516614
H	3.989204	-0.468972	-0.099097
C	4.275180	-2.545130	0.258427
H	4.206490	-2.882219	-0.776920
N	3.774539	-3.661273	1.148248
H	4.590972	-3.915175	1.741928
H	3.007299	-3.355849	1.745573
C	5.751051	-2.405256	0.641516
O	6.228239	-3.064663	1.532091
O	6.373617	-1.514076	-0.098157
H	7.302246	-1.446500	0.172349
H	3.470069	-4.482366	0.627873

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	1.446843
N1	C7	1.357541
N1	H2	1.007699
C3	C5	1.536468
C3	H4	1.090307
C3	H18	1.087792
C5	O16	1.342286
C5	O6	1.195267
C7	C8	1.544010
C7	O9	1.215040
C8	C12	1.533308
C8	N10	1.460233
C8	H11	1.089397
N10	C21	1.340622
N10	H13	1.013381
C12	S19	1.810502
C12	H15	1.090711
C12	H14	1.087357
O16	H17	0.970655
S19	H20	1.337906
C21	C23	1.530653
C21	O22	1.225390
C23	C26	1.525378
C23	H25	1.094988
C23	H24	1.094885
C26	C29	1.523884
C26	H27	1.094887
C26	H28	1.089434
C29	C34	1.531182
C29	N31	1.512679
C29	H30	1.091004
N31	H32	1.040906
N31	H33	1.019185
N31	H38	1.018669
C34	O36	1.314879
C34	O35	1.206503
O36	H37	0.969583

Total SCF energy

	Value	Units
Total Energy	-1406.20497198	Eh
Nuclear Repulsion	1772.42072509	Eh
Electronic Energy	-3178.62569706	Eh
One Electron Energy	-5429.30914390	Eh
Two Electron Energy	2250.68344683	Eh
Potential Energy	-2806.80949970	Eh
Kinetic Energy	1400.60452773	Eh
Virial Ratio	2.00399859
Dispersion correction	-0.077859007	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	6.65771	-1.23537	5.42234
y	-11.50229	4.48234	-7.01995
z	0.96598	-0.01204	0.95394
μ [Debye]			22.67642

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1406.20497198	Eh
Final Single Point Energy	-1406.28886826
Nuclear Repulsion	1772.42072509	Eh
Zero point vibrational energy	0.31038922	Eh
Dispersion correction	-0.077859007	Eh


Total enthalpy	-1405.9527328	Eh
Final Gibbs free energy	-1406.01918895	Eh

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