/GSH GSH-H_ct_296_OptFreq

Title:	/GSH GSH-H_ct_296_OptFreq
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/302845
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_296_OptFreq
N	-1.218845	-0.838648	-2.809037
H	-1.822083	-0.053003	-2.621491
C	-0.683224	-1.040173	-4.133649
H	-0.766218	-2.081026	-4.443502
C	0.782714	-0.634781	-4.180030
O	1.275523	0.158606	-3.402113
C	-0.656659	-1.524841	-1.791175
C	-0.908167	-1.066209	-0.343276
O	0.123089	-2.442504	-1.992359
N	0.010302	0.027252	-0.031338
H	-0.658560	-1.934373	0.266518
C	-2.341941	-0.669592	0.010722
H	-0.372451	0.963787	-0.062918
H	-2.430100	-0.617968	1.095008
H	-3.017705	-1.437759	-0.362515
O	1.454426	-1.228489	-5.149529
H	2.386952	-0.959894	-5.107518
H	-1.232289	-0.425032	-4.847950
S	-2.797649	0.949568	-0.690810
H	-4.069509	0.945476	-0.281963
C	1.356652	0.018979	-0.000254
O	1.963817	1.097153	0.011039
C	2.133656	-1.281536	0.080311
H	2.809526	-1.156504	0.929828
H	1.475727	-2.121190	0.293295
C	2.928111	-1.661207	-1.179495
H	2.238792	-1.811020	-2.006963
H	3.390346	-2.630387	-0.985056
C	4.068730	-0.738423	-1.637092
H	4.836275	-0.641259	-0.868852
N	3.581134	0.622632	-1.987845
H	2.864711	0.549142	-2.734611
H	3.095002	1.026901	-1.144885
C	4.653513	-1.347787	-2.904348
O	4.315561	-1.005521	-4.011002
O	5.520639	-2.312969	-2.635926
H	5.823244	-2.710888	-3.465385
H	4.334700	1.227033	-2.304697

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	1.442948
N1	C7	1.350169
N1	H2	1.008121
C3	C5	1.521666
C3	H18	1.090916
C3	H4	1.089161
C5	O16	1.320460
C5	O6	1.215516
C7	C8	1.539484
C7	O9	1.220896
C8	C12	1.529159
C8	N10	1.461693
C8	H11	1.089890
N10	C21	1.346734
N10	H13	1.012223
C12	S19	1.822497
C12	H14	1.089088
C12	H15	1.089056
O16	H17	0.971346
S19	H20	1.335964
C21	C23	1.517091
C21	O22	1.237431
C23	C26	1.537017
C23	H24	1.092754
C23	H25	1.087774
C26	C29	1.536859
C26	H28	1.091228
C26	H27	1.087340
C29	C34	1.522903
C29	N31	1.487699
C29	H30	1.090302
N31	H33	1.053726
N31	H32	1.037459
N31	H38	1.016640
C34	O36	1.324966
C34	O35	1.206665
O36	H37	0.968458

Total SCF energy

	Value	Units
Total Energy	-1406.25172931	Eh
Nuclear Repulsion	1945.60991830	Eh
Electronic Energy	-3351.86164760	Eh
One Electron Energy	-5774.97021081	Eh
Two Electron Energy	2423.10856321	Eh
Potential Energy	-2806.93273250	Eh
Kinetic Energy	1400.68100319	Eh
Virial Ratio	2.00397716
Dispersion correction	-0.084393685	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-0.29887	1.25874	0.95987
y	-2.26513	2.31031	0.04518
z	5.13240	-4.97537	0.15704
μ [Debye]			2.47490

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1406.25172931	Eh
Final Single Point Energy	-1406.34276166
Nuclear Repulsion	1945.6099183	Eh
Zero point vibrational energy	0.31174839	Eh
Dispersion correction	-0.084393685	Eh


Total enthalpy	-1406.00716424	Eh
Final Gibbs free energy	-1406.07119758	Eh

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