/GSH GSH-H_tc_347_OptFreq

Title:	/GSH GSH-H_tc_347_OptFreq
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/302506
Program:	Orca 5.0.2 - RELEASE
Author:	Haack, Alexander
Formula:	C10H18N3O6S
Calculation type:	Geometry optimization Minimum
Method:	DFT ( wB97X-D3BJ Grid 0.1 )

JOB |

Atomic coordinates [Å]

38
/GSH GSH-H_tc_347_OptFreq
N	-0.333742	1.422457	2.612924
H	-0.276099	2.115698	3.345056
C	-0.737661	0.110310	3.048029
H	-1.415787	0.173714	3.903499
C	0.407099	-0.791144	3.457769
O	1.591560	-0.569737	3.318159
C	-0.658663	2.034634	1.419422
C	-0.742123	1.241014	0.101784
O	-0.808689	3.232231	1.362897
N	0.011028	0.002348	0.079415
H	-0.264474	1.930028	-0.596110
C	-2.182343	1.051824	-0.383423
H	-0.492263	-0.870862	0.088851
H	-2.725741	1.976013	-0.192967
H	-2.188308	0.884916	-1.458475
O	-0.053133	-1.914227	3.999115
H	0.690530	-2.465724	4.277685
H	-1.306536	-0.412035	2.278357
S	-3.096366	-0.305449	0.406472
H	-3.026206	-1.179321	-0.602833
C	1.352612	0.023727	0.073326
O	1.967756	1.092543	0.068519
C	2.064478	-1.318701	0.073631
H	1.689603	-1.925498	0.901825
H	1.784196	-1.841261	-0.844650
C	3.586953	-1.198279	0.123714
H	3.925330	-0.483436	-0.629746
H	4.030575	-2.160860	-0.128740
C	4.171205	-0.813277	1.486665
H	3.836927	-1.521615	2.246775
N	3.723848	0.548020	1.935577
H	4.503679	1.088854	2.304850
H	3.260018	1.032141	1.131683
C	5.693844	-0.919999	1.443034
O	6.257877	-1.887442	1.031653
O	6.304400	0.175103	1.932772
H	7.261933	0.040254	1.894280
H	2.983851	0.444487	2.642357

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	1.440207
N1	C7	1.380138
N1	H2	1.009912
C3	C5	1.513599
C3	H4	1.093482
C3	H18	1.090348
C5	O16	1.328979
C5	O6	1.213037
C7	C8	1.540444
C7	O9	1.208280
C8	C12	1.531487
C8	N10	1.449838
C8	H11	1.090846
N10	C21	1.341768
N10	H13	1.007912
C12	S19	1.817020
C12	H14	1.088889
C12	H15	1.087948
O16	H17	0.966843
S19	H20	1.336889
C21	C23	1.519495
C21	O22	1.233204
C23	C26	1.528051
C23	H25	1.093100
C23	H24	1.092996
C26	C29	1.532061
C26	H27	1.092338
C26	H28	1.089539
C29	C34	1.526998
C29	N31	1.501592
C29	H30	1.091445
N31	H33	1.046784
N31	H38	1.028520
N31	H32	1.018332
C34	O36	1.346057
C34	O35	1.193027
O36	H37	0.967748

Total SCF energy

	Value	Units
Total Energy	-1406.24237925	Eh
Nuclear Repulsion	1875.18973783	Eh
Electronic Energy	-3281.43211708	Eh
One Electron Energy	-5633.68578323	Eh
Two Electron Energy	2352.25366615	Eh
Potential Energy	-2806.90440881	Eh
Kinetic Energy	1400.66202957	Eh
Virial Ratio	2.00398408
Dispersion correction	-0.081298273	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	0.84068	0.68108	1.52175
y	-3.49202	1.98579	-1.50623
z	-3.42224	4.13907	0.71682
μ [Debye]			5.73923

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1406.24237925	Eh
Final Single Point Energy	-1406.3286168
Nuclear Repulsion	1875.18973783	Eh
Zero point vibrational energy	0.31040295	Eh
Dispersion correction	-0.081298273	Eh


Total enthalpy	-1405.99407517	Eh
Final Gibbs free energy	-1406.05991149	Eh

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