/GSH GSH-H_tt_346_OptFreq

Title:	/GSH GSH-H_tt_346_OptFreq
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/302146
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_346_OptFreq
N	0.311380	2.739653	1.822959
H	0.717554	3.146238	0.996688
C	0.951723	3.018343	3.102470
H	1.409097	4.003002	3.071617
C	2.039808	1.966690	3.312817
O	3.216825	2.186857	3.126526
C	-0.459981	1.650569	1.668042
C	-0.765956	1.216488	0.231848
O	-0.828428	0.957060	2.613823
N	0.009882	-0.005594	0.005411
H	-0.440047	1.975043	-0.479462
C	-2.252068	0.937568	0.054081
H	-0.464669	-0.885250	0.126056
H	-2.441478	0.616228	-0.970463
H	-2.573425	0.145836	0.730851
O	1.619910	0.745227	3.618058
H	0.637495	0.707562	3.577197
H	0.208853	2.981223	3.899201
S	-3.247715	2.418335	0.331646
H	-3.280318	2.329768	1.666394
C	1.350370	0.002683	-0.026396
O	1.980544	1.069605	-0.040358
C	2.061055	-1.332195	-0.014809
H	1.336141	-2.146417	0.001617
H	2.614330	-1.428750	-0.951247
C	3.001205	-1.497313	1.195997
H	3.191802	-2.562710	1.320615
H	2.513304	-1.151941	2.110126
C	4.380897	-0.843215	1.103037
H	4.965625	-1.151203	1.973856
N	4.320269	0.648025	1.125505
H	3.537019	0.961164	0.497230
H	4.077812	1.025607	2.060888
C	5.164265	-1.330907	-0.114881
O	5.017620	-2.411126	-0.602514
O	6.057815	-0.416248	-0.530360
H	6.565360	-0.787258	-1.266159
H	5.204134	1.052344	0.822014

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	1.457688
N1	C7	1.343540
N1	H2	1.006485
C3	C5	1.527792
C3	H18	1.089961
C3	H4	1.086138
C5	O16	1.327199
C5	O6	1.211836
C7	C8	1.531241
C7	O9	1.229313
C8	C12	1.522474
C8	N10	1.465156
C8	H11	1.089763
N10	C21	1.340891
N10	H13	1.006751
C12	S19	1.805831
C12	H14	1.090333
C12	H15	1.090013
O16	H17	0.983986
S19	H20	1.338080
C21	C23	1.512318
C21	O22	1.239208
C23	C26	1.541816
C23	H25	1.091949
C23	H24	1.090288
C26	C29	1.529718
C26	H28	1.092228
C26	H27	1.089462
C29	C34	1.528016
C29	N31	1.492641
C29	H30	1.093201
N31	H32	1.051792
N31	H33	1.037446
N31	H38	1.018233
C34	O36	1.344491
C34	O35	1.194221
O36	H37	0.967807

Total SCF energy

	Value	Units
Total Energy	-1406.25706978	Eh
Nuclear Repulsion	1891.78728079	Eh
Electronic Energy	-3298.04435057	Eh
One Electron Energy	-5666.65321564	Eh
Two Electron Energy	2368.60886508	Eh
Potential Energy	-2806.91815246	Eh
Kinetic Energy	1400.66108268	Eh
Virial Ratio	2.00399525
Dispersion correction	-0.082190384	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	1.80017	0.03081	1.83098
y	-3.47669	3.15687	-0.31983
z	0.05172	-0.52320	-0.47147
μ [Debye]			4.87406

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1406.25706978	Eh
Nuclear Repulsion	1891.78728079	Eh
Zero point vibrational energy	0.31179265	Eh
Dispersion correction	-0.082190384	Eh

Report data

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