/GSH GSH-H_tc_006_OptFreq

Title:	/GSH GSH-H_tc_006_OptFreq
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/302835
Program:	Orca 5.0.2 - RELEASE
Author:	Haack, Alexander
Formula:	C10H18N3O6S
Calculation type:	Geometry optimization Minimum
Method:	( Grid 0.1 )

JOB |

Atomic coordinates [Å]

38
/GSH GSH-H_tc_006_OptFreq
N	0.117264	3.225151	-1.423601
H	0.222281	3.532731	-2.380298
C	0.834677	4.000804	-0.446120
H	0.433869	5.015509	-0.386867
C	2.316857	4.102994	-0.760633
O	2.891932	3.532234	-1.654946
C	-0.381251	1.970794	-1.363278
C	-0.769726	1.241635	-0.053162
O	-0.637061	1.363378	-2.397127
N	0.011277	0.011193	0.019135
H	-1.788369	0.925111	-0.281260
C	-0.810899	1.962935	1.294634
H	-0.475714	-0.866115	-0.037809
H	0.191796	2.095986	1.697588
H	-1.282757	2.940134	1.200087
O	2.911750	4.930694	0.097737
H	3.847038	5.006700	-0.133628
H	0.755689	3.568813	0.543476
S	-1.682290	0.984963	2.543904
H	-2.921412	1.220198	2.095622
C	1.344005	0.014751	-0.001874
O	1.977378	1.084173	-0.004462
C	2.035939	-1.330081	-0.046163
H	2.291893	-1.595644	0.982875
H	1.340805	-2.081853	-0.414011
C	3.323432	-1.356520	-0.892645
H	3.525440	-2.396803	-1.143940
H	4.174277	-1.017938	-0.296270
C	3.319085	-0.546885	-2.200816
H	4.021268	-0.985187	-2.912142
N	3.767990	0.859357	-1.932652
H	3.238885	1.184227	-1.087281
H	4.768531	0.913247	-1.762410
C	1.941882	-0.516659	-2.869115
O	1.202900	-1.456847	-2.835764
O	1.697487	0.659541	-3.443693
H	0.729086	0.797368	-3.521693
H	3.510557	1.495749	-2.688872

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	1.439371
N1	C7	1.351136
N1	H2	1.010398
C3	C5	1.518624
C3	H4	1.092604
C3	H18	1.082661
C5	O16	1.332585
C5	O6	1.206762
C7	C8	1.548867
C7	O9	1.226066
C8	C12	1.529223
C8	N10	1.459171
C8	H11	1.090802
N10	C21	1.332898
N10	H13	1.005023
C12	S19	1.810090
C12	H15	1.089269
C12	H14	1.088794
O16	H17	0.966473
S19	H20	1.338550
C21	C23	1.513046
C21	O22	1.242912
C23	C26	1.541061
C23	H24	1.093140
C23	H25	1.087973
C26	C29	1.538453
C26	H28	1.092812
C26	H27	1.089103
C29	C34	1.531086
C29	N31	1.500315
C29	H30	1.091400
N31	H32	1.048878
N31	H38	1.021340
N31	H33	1.016351
C34	O36	1.331659
C34	O35	1.196311
O36	H37	0.981265

Total SCF energy

	Value	Units
Total Energy	-1406.23729474	Eh
Nuclear Repulsion	1968.59027970	Eh
Electronic Energy	-3374.82757444	Eh
One Electron Energy	-5820.83100504	Eh
Two Electron Energy	2446.00343060	Eh
Potential Energy	-2806.90118401	Eh
Kinetic Energy	1400.66388928	Eh
Virial Ratio	2.00397912
Dispersion correction	-0.084641701	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	6.11503	-3.47422	2.64081
y	-2.52286	2.78503	0.26217
z	2.41072	-2.48811	-0.07740
μ [Debye]			6.74828

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1406.23729474	Eh
Nuclear Repulsion	1968.5902797	Eh
Zero point vibrational energy	0.31118143	Eh
Dispersion correction	-0.084641701	Eh

Report data

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