/GSH GSH-H_tc_264_OptFreq

Title:	/GSH GSH-H_tc_264_OptFreq
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/302586
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_264_OptFreq
N	-0.240160	3.157987	1.721656
H	0.061130	3.486594	2.626798
C	-0.638667	4.154308	0.746787
H	-1.446503	3.786011	0.113136
C	0.464133	4.681851	-0.182129
O	0.341540	5.730280	-0.739608
C	-0.217653	1.807758	1.600176
C	-0.702976	1.207230	0.269081
O	0.161578	1.081019	2.498258
N	0.037380	-0.013467	0.019146
H	-0.515002	1.895555	-0.555569
C	-2.209322	0.910763	0.328327
H	-0.446199	-0.872815	0.250995
H	-2.740443	1.793713	0.682072
H	-2.574234	0.688084	-0.675049
O	1.545365	3.905168	-0.365408
H	1.478793	3.058967	0.096463
H	-1.038597	5.021471	1.269290
S	-2.653670	-0.531802	1.323724
H	-2.106302	-0.115541	2.473265
C	1.362502	0.002249	-0.034566
O	1.986978	1.082022	-0.085913
C	2.073959	-1.331428	-0.004793
H	2.263672	-1.557327	1.050092
H	1.394800	-2.104701	-0.365995
C	3.374959	-1.400333	-0.815697
H	3.235325	-0.961530	-1.808033
H	3.612776	-2.453063	-0.971250
C	4.612259	-0.775282	-0.156826
H	4.700883	-1.111687	0.876801
N	4.546829	0.715552	-0.170993
H	4.992885	1.043655	-1.034080
H	3.513280	1.007346	-0.129963
C	5.874517	-1.155292	-0.927763
O	6.466205	-0.365425	-1.613799
O	6.189595	-2.431807	-0.757560
H	6.977918	-2.639368	-1.280795
H	5.062655	1.126928	0.603750

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	1.449770
N1	C7	1.355870
N1	H2	1.008980
C3	C5	1.535368
C3	H4	1.090759
C3	H18	1.088543
C5	O16	1.343834
C5	O6	1.193740
C7	C8	1.538826
C7	O9	1.215943
C8	C12	1.536386
C8	N10	1.449378
C8	H11	1.090492
N10	C21	1.326303
N10	H13	1.012957
C12	S19	1.808108
C12	H15	1.090647
C12	H14	1.089415
O16	H17	0.966340
S19	H20	1.339526
C21	C23	1.511870
C21	O22	1.248406
C23	C26	1.534573
C23	H24	1.095356
C23	H25	1.090722
C26	C29	1.534833
C26	H27	1.093973
C26	H28	1.090410
C29	C34	1.527104
C29	N31	1.492336
C29	H30	1.090600
N31	H33	1.074733
N31	H32	1.025445
N31	H38	1.017612
C34	O36	1.325796
C34	O35	1.201928
O36	H37	0.968664

Total SCF energy

	Value	Units
Total Energy	-1406.23991607	Eh
Nuclear Repulsion	1814.70599851	Eh
Electronic Energy	-3220.94591458	Eh
One Electron Energy	-5512.71131562	Eh
Two Electron Energy	2291.76540104	Eh
Potential Energy	-2806.87886928	Eh
Kinetic Energy	1400.63895321	Eh
Virial Ratio	2.00399886
Dispersion correction	-0.079358371	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	1.06880	1.36768	2.43648
y	-5.35245	2.57393	-2.77852
z	-0.35296	0.45682	0.10386
μ [Debye]			9.39688

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1406.23991607	Eh
Final Single Point Energy	-1406.3247236
Nuclear Repulsion	1814.70599851	Eh
Zero point vibrational energy	0.31018889	Eh
Dispersion correction	-0.079358371	Eh


Total enthalpy	-1405.99051604	Eh
Final Gibbs free energy	-1406.0563815	Eh

Report data

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