/GSH GSH-H_tt_169_OptFreq

Title:	/GSH GSH-H_tt_169_OptFreq
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/302313
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_169_OptFreq
N	-0.514539	3.034967	1.988095
H	-0.853523	3.668995	1.279856
C	-0.210846	3.629786	3.268689
H	-0.800464	3.182937	4.072574
C	-0.519880	5.107301	3.186861
O	-0.932025	5.653830	2.196245
C	-0.215097	1.753735	1.714770
C	-0.624203	1.282604	0.304898
O	0.295363	0.990387	2.514395
N	0.081999	0.055287	-0.000499
H	-0.343560	2.045663	-0.423362
C	-2.136920	1.044491	0.227845
H	-0.399529	-0.788164	0.283920
H	-2.665190	1.939198	0.552582
H	-2.425194	0.845291	-0.804999
O	-0.278876	5.724655	4.344853
H	-0.493292	6.661269	4.237400
H	0.840778	3.493513	3.531922
S	-2.705122	-0.396680	1.163923
H	-2.257141	-0.006226	2.364250
C	1.410005	0.039544	-0.080356
O	2.071296	1.083853	-0.205236
C	2.106266	-1.303648	-0.019797
H	2.725154	-1.287372	0.880623
H	1.385504	-2.111349	0.106143
C	2.962873	-1.614104	-1.255214
H	2.307272	-1.803261	-2.110429
H	3.511974	-2.538591	-1.050628
C	3.974563	-0.535219	-1.667740
H	3.478120	0.345451	-2.068808
N	4.888440	-1.106309	-2.720843
H	5.769991	-1.279473	-2.172885
H	4.535609	-1.966145	-3.135850
C	4.958184	-0.142032	-0.538261
O	6.078828	-0.608037	-0.583115
O	4.517644	0.651995	0.382131
H	3.556476	0.920419	0.199146
H	5.094208	-0.441752	-3.464418

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	1.444285
N1	C7	1.343848
N1	H2	1.009210
C3	C5	1.511704
C3	H18	1.092600
C3	H4	1.092499
C5	O16	1.334224
C5	O6	1.204109
C7	C8	1.541775
C7	O9	1.217649
C8	C12	1.533280
C8	N10	1.448549
C8	H11	1.091505
N10	C21	1.330498
N10	H13	1.012014
C12	S19	1.809992
C12	H15	1.090665
C12	H14	1.088588
O16	H17	0.966833
S19	H20	1.339375
C21	C23	1.514137
C21	O22	1.242370
C23	C26	1.535061
C23	H24	1.092723
C23	H25	1.089835
C26	C29	1.535476
C26	H28	1.094552
C26	H27	1.094068
C29	C34	1.548493
C29	N31	1.506765
C29	H30	1.087608
N31	H32	1.052319
N31	H38	1.018273
N31	H33	1.017860
C34	O36	1.292933
C34	O35	1.214502
O36	H37	1.014583

Total SCF energy

	Value	Units
Total Energy	-1406.24008728	Eh
Nuclear Repulsion	1781.76546244	Eh
Electronic Energy	-3188.00554971	Eh
One Electron Energy	-5448.52829921	Eh
Two Electron Energy	2260.52274950	Eh
Potential Energy	-2806.86228193	Eh
Kinetic Energy	1400.62219465	Eh
Virial Ratio	2.00401100
Dispersion correction	-0.077575774	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	3.80843	-1.53325	2.27518
y	-9.00373	6.52985	-2.47388
z	-10.39878	5.76701	-4.63177
μ [Debye]			14.54607

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1406.24008728	Eh
Nuclear Repulsion	1781.76546244	Eh
Zero point vibrational energy	0.31019265	Eh
Dispersion correction	-0.077575774	Eh

Report data

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