/GSH GSH-H_tt_157_OptFreq

Title:	/GSH GSH-H_tt_157_OptFreq
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/302324
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_tt_157_OptFreq
N	-0.283017	3.125449	1.794200
H	-0.522455	3.661913	0.978192
C	0.014394	3.830527	3.017122
H	-0.453591	4.813508	2.995448
C	1.500757	3.994410	3.289595
O	2.384996	3.368066	2.761423
C	-0.160919	1.791298	1.681343
C	-0.661130	1.197314	0.353912
O	0.259393	1.085322	2.593187
N	0.012227	-0.050299	0.089900
H	-0.431460	1.903791	-0.447185
C	-2.181105	0.984720	0.399564
H	-0.485982	-0.886425	0.360830
H	-2.675090	1.909089	0.695809
H	-2.531242	0.731414	-0.601679
O	1.698041	4.913711	4.233900
H	2.645890	4.985283	4.410782
H	-0.403426	3.287636	3.868382
S	-2.724110	-0.386435	1.446595
H	-2.230440	0.075165	2.602229
C	1.355343	-0.070901	0.035615
O	2.001851	0.974194	-0.075348
C	2.031642	-1.405033	0.242807
H	1.377403	-2.220431	-0.068874
H	2.930632	-1.442499	-0.371519
C	2.375997	-1.606749	1.730202
H	2.732469	-2.628130	1.860138
H	1.476830	-1.495021	2.341115
C	3.467987	-0.704921	2.311225
H	3.648218	-1.012323	3.344683
N	3.073295	0.733911	2.352238
H	2.936221	1.089782	1.385140
H	2.154044	0.870815	2.795862
C	4.800625	-0.868735	1.583965
O	5.148733	-1.890094	1.072121
O	5.534200	0.255414	1.637304
H	6.378370	0.094119	1.192590
H	3.761695	1.320701	2.816636

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	1.442611
N1	C7	1.344471
N1	H2	1.005482
C3	C5	1.519991
C3	H18	1.092679
C3	H4	1.088913
C5	O16	1.332572
C5	O6	1.205467
C7	C8	1.537889
C7	O9	1.227405
C8	C12	1.535449
C8	N10	1.442099
C8	H11	1.092527
N10	C21	1.344370
N10	H13	1.010308
C12	S19	1.808644
C12	H15	1.090526
C12	H14	1.089147
O16	H17	0.966865
S19	H20	1.338759
C21	C23	1.510039
C21	O22	1.233900
C23	C26	1.540004
C23	H24	1.090893
C23	H25	1.089488
C26	C29	1.530792
C26	H28	1.092794
C26	H27	1.089576
C29	C34	1.526979
C29	N31	1.492549
C29	H30	1.093167
N31	H32	1.039573
N31	H33	1.029839
N31	H38	1.016800
C34	O36	1.343387
C34	O35	1.194294
O36	H37	0.967683

Total SCF energy

	Value	Units
Total Energy	-1406.26240739	Eh
Nuclear Repulsion	1899.50232086	Eh
Electronic Energy	-3305.76472824	Eh
One Electron Energy	-5682.94297870	Eh
Two Electron Energy	2377.17825046	Eh
Potential Energy	-2806.95504017	Eh
Kinetic Energy	1400.69263279	Eh
Virial Ratio	2.00397644
Dispersion correction	-0.082348907	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-2.35906	2.81996	0.46090
y	-1.18378	2.32499	1.14121
z	0.53104	0.34898	0.88001
μ [Debye]			3.84578

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1406.26240739	Eh
Nuclear Repulsion	1899.50232086	Eh
Zero point vibrational energy	0.31151329	Eh
Dispersion correction	-0.082348907	Eh

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