/GSH GSH-H_tt_094_OptFreq

Title:	/GSH GSH-H_tt_094_OptFreq
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/302385
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_094_OptFreq
N	-0.155284	3.307975	-1.569419
H	-0.450039	3.821183	-0.749898
C	0.305351	4.109962	-2.679175
H	1.394045	4.084375	-2.777609
C	-0.122664	5.542252	-2.431934
O	-0.696841	5.905945	-1.440763
C	-0.073404	1.984627	-1.559906
C	-0.737791	1.250822	-0.380243
O	0.412791	1.335066	-2.493979
N	0.025867	0.053136	-0.063352
H	-1.675916	0.891129	-0.814886
C	-1.137354	2.079950	0.840330
H	-0.459991	-0.825459	-0.102279
H	-1.864499	2.831685	0.528925
H	-1.639493	1.410675	1.538230
O	0.230949	6.333865	-3.445065
H	-0.053981	7.235421	-3.241210
H	-0.116647	3.753609	-3.619968
S	0.267915	2.880227	1.670641
H	-0.489088	3.544839	2.551778
C	1.373211	0.029600	-0.060513
O	2.049243	1.053095	-0.054425
C	2.010012	-1.337494	-0.206935
H	2.951031	-1.339318	0.344477
H	1.369674	-2.112079	0.218291
C	2.245944	-1.658402	-1.695680
H	1.322332	-1.524852	-2.266174
H	2.503217	-2.716864	-1.766682
C	3.365450	-0.852541	-2.363000
H	4.278574	-0.917037	-1.763521
N	3.026918	0.593743	-2.489602
H	2.017575	0.758437	-2.704139
H	3.157234	1.068630	-1.587125
C	3.707643	-1.318430	-3.789024
O	3.722625	-0.540071	-4.699198
O	4.013046	-2.602333	-3.957158
H	4.005270	-3.105317	-3.136829
H	3.578814	0.994610	-3.250795

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	1.444620
N1	C7	1.325913
N1	H2	1.010880
C3	C5	1.515183
C3	H4	1.093434
C3	H18	1.090945
C5	O16	1.333465
C5	O6	1.201820
C7	C8	1.539963
C7	O9	1.237258
C8	C12	1.528693
C8	N10	1.455351
C8	H11	1.094702
N10	C21	1.347553
N10	H13	1.004740
C12	S19	1.817867
C12	H14	1.091246
C12	H15	1.089558
O16	H17	0.967236
S19	H20	1.338344
C21	C23	1.515223
C21	O22	1.226621
C23	C26	1.541106
C23	H25	1.091252
C23	H24	1.090677
C26	C29	1.532326
C26	H27	1.093782
C26	H28	1.091592
C29	C34	1.538731
C29	N31	1.490761
C29	H30	1.094226
N31	H32	1.044951
N31	H33	1.028088
N31	H38	1.022105
C34	O36	1.330394
C34	O35	1.197699
O36	H37	0.962285

Total SCF energy

	Value	Units
Total Energy	-1406.23797996	Eh
Nuclear Repulsion	1859.85191857	Eh
Electronic Energy	-3266.08989853	Eh
One Electron Energy	-5603.42919840	Eh
Two Electron Energy	2337.33929987	Eh
Potential Energy	-2806.90351295	Eh
Kinetic Energy	1400.66553299	Eh
Virial Ratio	2.00397843
Dispersion correction	-0.080837633	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-0.84381	1.21649	0.37269
y	-8.86593	6.67713	-2.18881
z	3.60230	-3.08011	0.52219
μ [Debye]			5.79756

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1406.23797996	Eh
Final Single Point Energy	-1406.32478063
Nuclear Repulsion	1859.85191857	Eh
Zero point vibrational energy	0.31040829	Eh
Dispersion correction	-0.080837633	Eh


Total enthalpy	-1405.9899522	Eh
Final Gibbs free energy	-1406.05554465	Eh

Report data

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