/GSH GSH-H_tt_316_OptFreq

Title:	/GSH GSH-H_tt_316_OptFreq
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/302173
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_316_OptFreq
N	-0.570536	2.772728	2.310707
H	-0.928778	3.439537	1.649868
C	-0.448010	3.164436	3.693149
H	-1.017254	4.076371	3.867077
C	0.978895	3.385501	4.161621
O	1.982076	3.023105	3.593779
C	-0.271078	1.522574	1.901519
C	-0.676738	1.179108	0.451591
O	0.245586	0.698441	2.638081
N	0.020174	-0.021121	0.047516
H	-0.379374	2.001083	-0.201799
C	-2.189046	0.975140	0.339216
H	-0.449783	-0.889776	0.256531
H	-2.703940	1.897538	0.604017
H	-2.430710	0.726025	-0.692663
O	0.986759	4.023208	5.328949
H	1.901165	4.122703	5.627441
H	-0.868509	2.388818	4.339269
S	-2.721124	-0.377243	1.435000
H	-3.831907	-0.685336	0.758347
C	1.363278	-0.006191	0.023159
O	1.983176	1.061457	-0.010123
C	2.080481	-1.336505	0.096668
H	1.406225	-2.103164	0.483030
H	2.363625	-1.632809	-0.916188
C	3.339885	-1.259088	0.970299
H	4.128486	-0.707867	0.452313
H	3.706684	-2.272233	1.129219
C	3.105639	-0.623719	2.352575
H	2.081970	-0.805764	2.683849
N	3.269502	0.864798	2.289935
H	4.237917	1.136143	2.444879
H	2.947551	1.172903	1.346014
C	4.020460	-1.241294	3.402105
O	4.064497	-2.416568	3.607220
O	4.754296	-0.321664	4.057626
H	5.305472	-0.781913	4.706245
H	2.686686	1.372630	2.967314

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	1.442080
N1	C7	1.349072
N1	H2	1.004828
C3	C5	1.518023
C3	H18	1.093560
C3	H4	1.088997
C5	O16	1.330183
C5	O6	1.208366
C7	C8	1.544286
C7	O9	1.220107
C8	C12	1.530133
C8	N10	1.445515
C8	H11	1.091323
N10	C21	1.343408
N10	H13	1.009509
C12	S19	1.820107
C12	H14	1.089061
C12	H15	1.088685
O16	H17	0.967024
S19	H20	1.336645
C21	C23	1.513116
C21	O22	1.235012
C23	C26	1.534706
C23	H25	1.092632
C23	H24	1.091633
C26	C29	1.539237
C26	H27	1.092724
C26	H28	1.089156
C29	C34	1.523092
C29	N31	1.498819
C29	H30	1.091229
N31	H33	1.043824
N31	H38	1.027818
N31	H32	1.017577
C34	O36	1.346827
C34	O35	1.193851
O36	H37	0.967642

Total SCF energy

	Value	Units
Total Energy	-1406.26046157	Eh
Nuclear Repulsion	1888.94372957	Eh
Electronic Energy	-3295.20419114	Eh
One Electron Energy	-5662.34777534	Eh
Two Electron Energy	2367.14358420	Eh
Potential Energy	-2806.95141787	Eh
Kinetic Energy	1400.69095630	Eh
Virial Ratio	2.00397626
Dispersion correction	-0.081201332	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-0.77577	1.19608	0.42031
y	-0.15422	1.38612	1.23190
z	-6.44187	6.24933	-0.19254
μ [Debye]			3.34448

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1406.26046157	Eh
Nuclear Repulsion	1888.94372957	Eh
Zero point vibrational energy	0.31077816	Eh
Dispersion correction	-0.081201332	Eh

Report data

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