/GSH GSH-H_tt_195_OptFreq

Title:	/GSH GSH-H_tt_195_OptFreq
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/302287
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_195_OptFreq
N	0.347016	2.591213	-0.977495
H	1.213921	2.120910	-0.767019
C	0.404779	3.937532	-1.537566
H	1.288068	4.019079	-2.164902
C	0.504912	4.994890	-0.432531
O	1.491905	5.647181	-0.251680
C	-0.787033	2.113817	-0.441421
C	-0.742127	0.731125	0.223129
O	-1.839752	2.735460	-0.403237
N	0.128574	-0.269902	-0.395302
H	-1.753933	0.340738	0.125313
C	-0.450493	0.939281	1.717188
H	-0.333289	-1.043123	-0.844245
H	0.433062	1.554951	1.863161
H	-1.310946	1.439365	2.156642
O	-0.581537	5.111030	0.343874
H	-1.275148	4.494238	0.052530
H	-0.487589	4.102232	-2.143227
S	-0.231445	-0.676962	2.526820
H	-0.479949	-0.273581	3.778001
C	1.457662	-0.347183	-0.237836
O	2.112212	0.576187	0.259358
C	2.119493	-1.638796	-0.681334
H	1.448058	-2.482614	-0.503140
H	2.265532	-1.577651	-1.763531
C	3.475551	-1.877806	-0.020248
H	4.149311	-1.042875	-0.226750
H	3.928163	-2.766628	-0.458742
C	3.427652	-2.128225	1.489533
H	2.657957	-2.867290	1.726343
N	3.092633	-0.881207	2.266993
H	3.161698	-0.061401	1.643348
H	2.102005	-0.882930	2.571960
C	4.751363	-2.731493	1.968070
O	5.292344	-3.625287	1.395660
O	5.193474	-2.158100	3.102453
H	6.015570	-2.590732	3.375124
H	3.705965	-0.788223	3.077252

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	1.459312
N1	C7	1.342144
N1	H2	1.008469
C3	C5	1.532689
C3	H18	1.090996
C3	H4	1.086462
C5	O16	1.340397
C5	O6	1.196807
C7	C8	1.534757
C7	O9	1.223158
C8	C12	1.536422
C8	N10	1.463773
C8	H11	1.088908
N10	C21	1.340613
N10	H13	1.006349
C12	S19	1.820914
C12	H15	1.087926
C12	H14	1.086751
O16	H17	0.972836
S19	H20	1.337881
C21	C23	1.517556
C21	O22	1.236224
C23	C26	1.527434
C23	H25	1.093717
C23	H24	1.092981
C26	C29	1.531157
C26	H27	1.092568
C26	H28	1.089559
C29	C34	1.531385
C29	N31	1.507228
C29	H30	1.093035
N31	H33	1.036509
N31	H32	1.032369
N31	H38	1.020462
C34	O36	1.345759
C34	O35	1.191294
O36	H37	0.968174

Total SCF energy

	Value	Units
Total Energy	-1406.23528142	Eh
Nuclear Repulsion	1837.38320206	Eh
Electronic Energy	-3243.61848348	Eh
One Electron Energy	-5557.15714852	Eh
Two Electron Energy	2313.53866503	Eh
Potential Energy	-2807.72300459	Eh
Kinetic Energy	1401.48772317	Eh
Virial Ratio	2.00338751
Dispersion correction	-0.081041173	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	1.82176	-0.35375	1.46801
y	-8.20259	3.65403	-4.54856
z	-0.26545	1.56328	1.29783
μ [Debye]			12.58865

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1406.23528142	Eh
Nuclear Repulsion	1837.38320206	Eh
Zero point vibrational energy	0.31144872	Eh
Dispersion correction	-0.081041173	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License