/GSH GSH-H_tt_225_OptFreq

Title:	/GSH GSH-H_tt_225_OptFreq
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/302257
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_tt_225_OptFreq
N	-1.249536	0.736327	2.366760
H	-0.666493	-0.073319	2.243504
C	-2.056301	0.842017	3.551683
H	-2.798227	1.624967	3.388748
C	-1.304589	1.175253	4.819424
O	-0.100569	1.183526	4.987536
C	-1.520133	1.539486	1.297837
C	-0.811760	1.227344	-0.030643
O	-2.289791	2.475648	1.352988
N	0.006751	0.032740	-0.008221
H	-0.147652	2.071836	-0.220727
C	-1.860128	1.156647	-1.142731
H	-0.472663	-0.849272	-0.102987
H	-2.495517	2.036403	-1.075352
H	-1.378640	1.148522	-2.118043
O	-2.147144	1.443830	5.806512
H	-1.642258	1.627251	6.610781
H	-2.604513	-0.084553	3.749275
S	-2.933361	-0.303111	-0.988968
H	-2.352308	-1.047452	-1.935531
C	1.354363	0.070353	0.062817
O	1.986024	1.115087	0.148202
C	2.054653	-1.281081	0.062292
H	1.362586	-2.055965	0.385043
H	2.338043	-1.499390	-0.969458
C	3.325003	-1.315176	0.943412
H	4.206951	-1.131723	0.325363
H	3.418957	-2.321081	1.362400
C	3.326825	-0.287053	2.064957
H	3.431603	0.717669	1.661358
N	4.512464	-0.489188	2.988107
H	4.529931	-1.432983	3.378837
H	5.391204	-0.335650	2.492254
C	2.076399	-0.284006	2.948115
O	1.171035	-1.064872	2.802324
O	2.151549	0.677621	3.841689
H	1.262389	0.820891	4.291469
H	4.449065	0.179790	3.760859

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	1.437387
N1	C7	1.364142
N1	H2	1.005315
C3	C5	1.511054
C3	H18	1.094583
C3	H4	1.090877
C5	O16	1.325283
C5	O6	1.215728
C7	C8	1.537558
C7	O9	1.213184
C8	C12	1.529972
C8	N10	1.448289
C8	H11	1.091026
N10	C21	1.350007
N10	H13	1.008347
C12	S19	1.818341
C12	H15	1.087718
C12	H14	1.087304
O16	H17	0.967162
S19	H20	1.337029
C21	C23	1.522097
C21	O22	1.223828
C23	C26	1.546391
C23	H25	1.092006
C23	H24	1.087920
C26	C29	1.521481
C26	H28	1.093720
C26	H27	1.092461
C29	C34	1.530863
C29	N31	1.516181
C29	H30	1.087813
N31	H38	1.024059
N31	H32	1.021628
N31	H33	1.020602
C34	O36	1.314857
C34	O35	1.204446
O36	H37	1.006695

Total SCF energy

	Value	Units
Total Energy	-1406.23229254	Eh
Nuclear Repulsion	1887.46625524	Eh
Electronic Energy	-3293.69854778	Eh
One Electron Energy	-5660.28020957	Eh
Two Electron Energy	2366.58166179	Eh
Potential Energy	-2806.87770601	Eh
Kinetic Energy	1400.64541347	Eh
Virial Ratio	2.00398879
Dispersion correction	-0.080305449	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	13.03612	-7.30000	5.73612
y	-7.12937	4.55635	-2.57302
z	-4.30683	6.01546	1.70864
μ [Debye]			16.55937

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1406.23229254	Eh
Final Single Point Energy	-1406.3183007
Nuclear Repulsion	1887.46625524	Eh
Zero point vibrational energy	0.31046941	Eh
Dispersion correction	-0.080305449	Eh


Total enthalpy	-1405.98314452	Eh
Final Gibbs free energy	-1406.04883816	Eh

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