/GSH GSH-H_ct_076_OptFreq

Title:	/GSH GSH-H_ct_076_OptFreq
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/303057
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_076_OptFreq
N	-0.683686	-2.476142	1.592977
H	-0.892639	-1.632356	2.098713
C	-0.489560	-3.703505	2.330001
H	-1.359508	-3.930751	2.949125
C	0.719429	-3.740856	3.246359
O	0.977512	-4.672178	3.949671
C	-0.611514	-2.429415	0.240848
C	-0.935882	-1.053471	-0.365326
O	-0.357426	-3.391792	-0.455292
N	0.002903	0.001193	0.015742
H	-1.890479	-0.759464	0.082981
C	-1.172599	-1.119790	-1.876745
H	-0.374055	0.937828	-0.030479
H	-1.895866	-1.904069	-2.092749
H	-1.609897	-0.173319	-2.198846
O	1.474134	-2.614837	3.204453
H	2.178187	-2.741056	3.855567
H	-0.382561	-4.515427	1.610942
S	0.285959	-1.347630	-2.916045
H	0.416628	-2.658914	-2.685396
C	1.350364	0.011167	0.008582
O	1.926462	1.111395	0.017928
C	2.118063	-1.287829	0.086593
H	1.760910	-1.818996	0.969837
H	1.861295	-1.907391	-0.770243
C	3.633942	-1.140759	0.231761
H	4.037173	-2.135580	0.422655
H	3.874026	-0.533623	1.107949
C	4.411718	-0.579092	-0.963453
H	5.475113	-0.777516	-0.813676
N	4.232606	0.898275	-1.109448
H	3.302835	1.148680	-0.628538
H	4.993340	1.423884	-0.689080
C	4.046983	-1.182653	-2.317130
O	3.851443	-0.506676	-3.291504
O	4.017918	-2.508681	-2.274827
H	3.833933	-2.847807	-3.162915
H	4.171934	1.114258	-2.111219

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	1.444752
N1	C7	1.354860
N1	H2	1.005686
C3	C5	1.517485
C3	H4	1.091680
C3	H18	1.089822
C5	O16	1.356191
C5	O6	1.195247
C7	C8	1.538143
C7	O9	1.214636
C8	C12	1.531281
C8	N10	1.462479
C8	H11	1.094840
N10	C21	1.347517
N10	H13	1.010702
C12	S19	1.805394
C12	H15	1.091231
C12	H14	1.088516
O16	H17	0.967249
S19	H20	1.337811
C21	C23	1.510906
C21	O22	1.241965
C23	C26	1.529899
C23	H24	1.090787
C23	H25	1.088097
C26	C29	1.532626
C26	H28	1.092685
C26	H27	1.090277
C29	C34	1.526355
C29	N31	1.495329
C29	H30	1.092069
N31	H32	1.076314
N31	H38	1.026584
N31	H33	1.015722
C34	O36	1.327021
C34	O35	1.201909
O36	H37	0.968275

Total SCF energy

	Value	Units
Total Energy	-1406.23858169	Eh
Nuclear Repulsion	1898.60487421	Eh
Electronic Energy	-3304.84345590	Eh
One Electron Energy	-5681.17731072	Eh
Two Electron Energy	2376.33385482	Eh
Potential Energy	-2806.90681496	Eh
Kinetic Energy	1400.66823327	Eh
Virial Ratio	2.00397692
Dispersion correction	-0.081851277	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	2.11731	-0.18365	1.93366
y	4.30379	-1.86139	2.44240
z	1.59880	-1.49984	0.09896
μ [Debye]			7.92215

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1406.23858169	Eh
Final Single Point Energy	-1406.32537004
Nuclear Repulsion	1898.60487421	Eh
Zero point vibrational energy	0.31021449	Eh
Dispersion correction	-0.081851277	Eh


Total enthalpy	-1405.99157476	Eh
Final Gibbs free energy	-1406.0571805	Eh

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