/GSH GSH-H_tc_332_OptFreq

Title:	/GSH GSH-H_tc_332_OptFreq
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/302521
Program:	Orca 5.0.2 - RELEASE
Author:	Haack, Alexander
Formula:	C10H18N3O6S
Calculation type:	Geometry optimization
Method:	( Grid 0.1 )

JOB |

Atomic coordinates [Å]

38
/GSH GSH-H_tc_332_OptFreq
N	-0.831694	3.248690	-1.356943
H	-0.388943	3.837196	-2.052078
C	-2.252452	3.462843	-1.204532
H	-2.816820	2.529009	-1.179280
C	-2.743792	4.283228	-2.384826
O	-2.025288	4.744569	-3.227924
C	-0.069309	2.238669	-0.892523
C	-0.717985	1.269879	0.116683
O	1.086369	2.088064	-1.248905
N	0.109814	0.082123	0.283094
H	-1.657076	0.907320	-0.307756
C	-1.042989	1.956156	1.447984
H	-0.153173	-0.734135	-0.240188
H	-0.156027	2.430861	1.856747
H	-1.808340	2.708065	1.277120
O	-4.069374	4.436505	-2.339183
H	-4.337848	4.984605	-3.089453
H	-2.501237	4.025634	-0.300103
S	-1.688929	0.703916	2.591525
H	-2.163281	1.562498	3.499823
C	1.244029	0.018332	0.987933
O	1.694380	0.973000	1.631794
C	1.973940	-1.311001	1.030074
H	2.065899	-1.553523	2.092021
H	1.383391	-2.110881	0.583019
C	3.363481	-1.309465	0.360132
H	3.250499	-1.415653	-0.717588
H	3.897405	-2.197124	0.705061
C	4.257652	-0.082126	0.564352
H	5.290113	-0.357332	0.337413
N	4.215340	0.451043	1.961484
H	3.185778	0.688478	2.128577
H	4.586670	-0.195800	2.651209
C	3.921131	1.140809	-0.302120
O	4.113414	2.254773	0.105951
O	3.445942	0.803424	-1.485284
H	2.997613	1.574831	-1.872144
H	4.725229	1.337579	1.982865

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	1.444868
N1	C7	1.347983
N1	H2	1.012709
C3	C5	1.519059
C3	H18	1.093901
C3	H4	1.091419
C5	O16	1.335195
C5	O6	1.199957
C7	C8	1.542022
C7	O9	1.218721
C8	C12	1.532634
C8	N10	1.457295
C8	H11	1.092469
N10	C21	1.336904
N10	H13	1.004621
C12	S19	1.814671
C12	H15	1.086427
C12	H14	1.085879
O16	H17	0.967159
S19	H20	1.336854
C21	C23	1.517126
C21	O22	1.236432
C23	C26	1.542611
C23	H24	1.093163
C23	H25	1.090144
C26	C29	1.532191
C26	H28	1.091783
C26	H27	1.088816
C29	C34	1.536096
C29	N31	1.496007
C29	H30	1.092344
N31	H32	1.069716
N31	H38	1.022932
N31	H33	1.015880
C34	O36	1.318905
C34	O35	1.201836
O36	H37	0.972486

Total SCF energy

	Value	Units
Total Energy	-1406.23217697	Eh
Nuclear Repulsion	1833.94820023	Eh
Electronic Energy	-3240.18037720	Eh
One Electron Energy	-5552.88259287	Eh
Two Electron Energy	2312.70221567	Eh
Potential Energy	-2807.70599854	Eh
Kinetic Energy	1401.47382157	Eh
Virial Ratio	2.00339525
Dispersion correction	-0.080489272	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	5.03187	-3.29901	1.73286
y	-9.19893	6.85700	-2.34194
z	7.03064	-5.46432	1.56632
μ [Debye]			8.40749

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1406.23217697	Eh
Nuclear Repulsion	1833.94820023	Eh
Zero point vibrational energy	0.31029399	Eh
Dispersion correction	-0.080489272	Eh

Report data

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