/GSH GSH-H_tt_204_OptFreq

Title:	/GSH GSH-H_tt_204_OptFreq
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/302278
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_204_OptFreq
N	-0.619876	3.181049	-1.752733
H	-1.164391	3.650234	-1.035124
C	-0.285946	3.916460	-2.968480
H	-0.402720	4.977721	-2.768133
C	-1.180426	3.568822	-4.165794
O	-1.788020	4.396581	-4.772595
C	-0.260046	1.928162	-1.530082
C	-0.685775	1.299016	-0.186306
O	0.332505	1.255195	-2.399863
N	0.008095	0.038772	-0.011016
H	-1.745609	1.055584	-0.301112
C	-0.527749	2.200626	1.052633
H	-0.505207	-0.811070	-0.164055
H	-0.608067	1.569645	1.935920
H	0.461169	2.654854	1.064485
O	-1.213126	2.265668	-4.496079
H	-0.620284	1.762952	-3.916029
H	0.755550	3.717657	-3.229937
S	-1.707610	3.564665	1.184426
H	-2.822032	2.826247	1.267408
C	1.365132	-0.002798	-0.010856
O	2.040395	1.010285	0.059480
C	1.987390	-1.378352	-0.171683
H	2.059919	-1.844074	0.813819
H	1.318435	-2.018603	-0.754790
C	3.387502	-1.325617	-0.792462
H	3.679952	-2.332939	-1.097562
H	4.117348	-1.005523	-0.051075
C	3.542835	-0.363575	-1.971965
H	3.558035	0.661436	-1.600195
N	2.382956	-0.420449	-2.929653
H	2.083727	-1.379331	-3.100076
H	1.564280	0.146281	-2.588868
C	4.857342	-0.599576	-2.706897
O	5.857404	-0.953631	-2.164582
O	4.749201	-0.318737	-4.022485
H	5.615743	-0.432470	-4.438463
H	2.671498	-0.031761	-3.829271

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	1.459582
N1	C7	1.322413
N1	H2	1.015674
C3	C5	1.534440
C3	H18	1.092061
C3	H4	1.086301
C5	O16	1.344756
C5	O6	1.192712
C7	C8	1.543633
C7	O9	1.249208
C8	C12	1.540403
C8	N10	1.449275
C8	H11	1.093475
N10	C21	1.357674
N10	H13	1.004555
C12	S19	1.808326
C12	H14	1.088478
C12	H15	1.088312
O16	H17	0.969868
S19	H20	1.339434
C21	C23	1.518295
C21	O22	1.219535
C23	C26	1.532469
C23	H25	1.094274
C23	H24	1.092416
C26	C29	1.529994
C26	H27	1.092388
C26	H28	1.088481
C29	C34	1.524385
C29	N31	1.505231
C29	H30	1.090455
N31	H33	1.052401
N31	H38	1.021591
N31	H32	1.018841
C34	O36	1.349569
C34	O35	1.191463
O36	H37	0.967919

Total SCF energy

	Value	Units
Total Energy	-1406.23195498	Eh
Nuclear Repulsion	1840.16795863	Eh
Electronic Energy	-3246.39991361	Eh
One Electron Energy	-5563.24900287	Eh
Two Electron Energy	2316.84908926	Eh
Potential Energy	-2806.87139383	Eh
Kinetic Energy	1400.63943885	Eh
Virial Ratio	2.00399283
Dispersion correction	-0.080231177	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	2.67821	-1.46761	1.21059
y	-9.64325	6.39478	-3.24847
z	4.75560	-4.24635	0.50925
μ [Debye]			8.90625

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1406.23195498	Eh
Nuclear Repulsion	1840.16795863	Eh
Zero point vibrational energy	0.31097536	Eh
Dispersion correction	-0.080231177	Eh

Report data

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