/GSH GSH-H_tt_138_OptFreq

Title:	/GSH GSH-H_tt_138_OptFreq
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/302342
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_138_OptFreq
N	-3.045540	0.171969	0.089765
H	-2.877839	0.113241	-0.903316
C	-3.867543	-0.852766	0.680902
H	-4.266133	-0.520492	1.638711
C	-3.050710	-2.117162	0.912925
O	-1.889584	-2.255479	0.598987
C	-2.059424	0.708141	0.863691
C	-0.797468	1.195069	0.137694
O	-2.087621	0.700748	2.073882
N	0.004731	-0.023292	-0.027325
H	-0.282201	1.840743	0.848737
C	-0.957699	1.995107	-1.158916
H	-0.477995	-0.912294	0.074881
H	-1.732183	2.747545	-1.017122
H	-0.017066	2.497983	-1.373850
O	-3.772377	-3.067723	1.497192
H	-3.215057	-3.846694	1.628329
H	-4.710411	-1.090883	0.031747
S	-1.408047	0.958804	-2.591547
H	-2.016201	1.915305	-3.300047
C	1.331607	0.012846	-0.057827
O	1.953181	1.091660	-0.083165
C	2.090706	-1.296854	-0.032046
H	2.711805	-1.241229	0.865643
H	1.410597	-2.136089	0.111153
C	2.977722	-1.585389	-1.267178
H	2.417158	-2.184841	-1.982620
H	3.819456	-2.202717	-0.946297
C	3.520854	-0.400256	-2.065391
H	4.241683	-0.771041	-2.798024
N	4.208485	0.613992	-1.207663
H	3.441964	0.938967	-0.524903
H	5.025218	0.240916	-0.731930
C	2.475225	0.406883	-2.844129
O	2.639991	1.569710	-3.098939
O	1.429484	-0.329495	-3.180303
H	0.718283	0.239547	-3.530721
H	4.466930	1.418890	-1.781438

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	1.440560
N1	C7	1.363403
N1	H2	1.008852
C3	C5	1.523072
C3	H18	1.090196
C3	H4	1.089348
C5	O16	1.328811
C5	O6	1.210745
C7	C8	1.535156
C7	O9	1.210542
C8	C12	1.531970
C8	N10	1.468046
C8	H11	1.089944
N10	C21	1.327718
N10	H13	1.016757
C12	S19	1.824601
C12	H14	1.089079
C12	H15	1.088059
O16	H17	0.966746
S19	H20	1.336682
C21	C23	1.514005
C21	O22	1.245326
C23	C26	1.547773
C23	H24	1.093025
C23	H25	1.089665
C26	C29	1.528619
C26	H28	1.092051
C26	H27	1.088775
C29	C34	1.533377
C29	N31	1.495738
C29	H30	1.092624
N31	H32	1.076719
N31	H38	1.021701
N31	H33	1.016150
C34	O36	1.322437
C34	O35	1.201766
O36	H37	0.975914

Total SCF energy

	Value	Units
Total Energy	-1406.24437256	Eh
Nuclear Repulsion	1919.75340794	Eh
Electronic Energy	-3325.99778050	Eh
One Electron Energy	-5723.80374242	Eh
Two Electron Energy	2397.80596192	Eh
Potential Energy	-2806.90948926	Eh
Kinetic Energy	1400.66511670	Eh
Virial Ratio	2.00398329
Dispersion correction	-0.083070267	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	9.66896	-6.34913	3.31982
y	-1.64867	0.69851	-0.95016
z	-1.47373	0.17086	-1.30287
μ [Debye]			9.38110

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1406.24437256	Eh
Nuclear Repulsion	1919.75340794	Eh
Zero point vibrational energy	0.31088718	Eh
Dispersion correction	-0.083070267	Eh

Report data

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