/GSH GSH-H_cc_025_OptFreq

Title:	/GSH GSH-H_cc_025_OptFreq
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/303480
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_025_OptFreq
N	-2.132058	-1.435888	-2.246259
H	-2.927912	-1.159742	-2.801887
C	-1.337829	-2.568742	-2.670491
H	-1.232363	-3.331269	-1.898727
C	0.066799	-2.188699	-3.141798
O	0.966636	-2.988568	-3.180965
C	-1.927401	-0.659610	-1.137189
C	-0.867904	-1.089846	-0.110402
O	-2.560256	0.353978	-0.940354
N	0.038203	0.036637	0.042492
H	-0.297879	-1.954227	-0.438255
C	-1.604931	-1.437860	1.190915
H	-0.393557	0.951621	0.074337
H	-2.226065	-0.597536	1.496576
H	-2.270597	-2.284024	1.009959
O	0.259381	-0.918224	-3.492200
H	-0.562359	-0.417175	-3.404127
H	-1.840109	-3.049014	-3.511791
S	-0.513874	-1.935119	2.539921
H	-0.162861	-0.704200	2.928269
C	1.378599	0.021259	0.049536
O	2.002107	1.091567	0.108277
C	2.085008	-1.317563	0.002448
H	1.708798	-1.910602	0.838808
H	1.787516	-1.855056	-0.899909
C	3.611644	-1.254865	0.093552
H	3.973335	-2.277675	0.194752
H	3.918438	-0.721046	0.995851
C	4.337851	-0.646579	-1.115053
H	5.382588	-0.960102	-1.113035
N	4.290028	0.848268	-1.091418
H	4.187274	1.179576	-2.056924
H	3.405782	1.118222	-0.550131
C	3.703511	-1.064686	-2.440857
O	3.336101	-0.253090	-3.250871
O	3.590569	-2.375769	-2.529263
H	2.943961	-2.612898	-3.222012
H	5.111924	1.259610	-0.659243

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	1.447111
N1	C7	1.369134
N1	H2	1.009140
C3	C5	1.529556
C3	H18	1.091207
C3	H4	1.090041
C5	O16	1.331907
C5	O6	1.204588
C7	C8	1.536857
C7	O9	1.211037
C8	C12	1.535496
C8	N10	1.453744
C8	H11	1.086080
N10	C21	1.340503
N10	H13	1.012238
C12	S19	1.804852
C12	H15	1.091719
C12	H14	1.088752
O16	H17	0.966470
S19	H20	1.337605
C21	C23	1.514488
C21	O22	1.240069
C23	C26	1.530637
C23	H24	1.092121
C23	H25	1.091626
C26	C29	1.535615
C26	H28	1.092350
C26	H27	1.089588
C29	C34	1.528057
C29	N31	1.495799
C29	H30	1.090769
N31	H33	1.071335
N31	H32	1.025927
N31	H38	1.015623
C34	O36	1.318905
C34	O35	1.204077
O36	H37	0.976849

Total SCF energy

	Value	Units
Total Energy	-1406.23923225	Eh
Nuclear Repulsion	1928.38240568	Eh
Electronic Energy	-3334.62163793	Eh
One Electron Energy	-5739.57109340	Eh
Two Electron Energy	2404.94945548	Eh
Potential Energy	-2806.88291763	Eh
Kinetic Energy	1400.64368538	Eh
Virial Ratio	2.00399498
Dispersion correction	-0.083053879	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	4.52768	-2.67869	1.84899
y	-0.69630	1.03998	0.34369
z	4.10640	-4.23561	-0.12921
μ [Debye]			4.79152

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1406.23923225	Eh
Final Single Point Energy	-1406.32846846
Nuclear Repulsion	1928.38240568	Eh
Zero point vibrational energy	0.31033422	Eh
Dispersion correction	-0.083053879	Eh


Total enthalpy	-1405.99406746	Eh
Final Gibbs free energy	-1406.05877225	Eh

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