/GSH GSH-H_tt_044_OptFreq

Title:	/GSH GSH-H_tt_044_OptFreq
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/302434
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_044_OptFreq
N	-0.879428	1.639303	2.786555
H	-0.271251	2.419553	2.601216
C	-0.914880	1.123955	4.149628
H	-0.733393	1.936366	4.847245
C	0.186419	0.077245	4.323768
O	1.175549	0.230764	4.985934
C	-1.233324	0.867617	1.750158
C	-0.825701	1.324869	0.346309
O	-1.783241	-0.226374	1.893821
N	0.094043	0.306292	-0.165261
H	-0.308337	2.283321	0.390519
C	-2.043449	1.434338	-0.562882
H	-0.288632	-0.385741	-0.789205
H	-1.724582	1.739892	-1.559896
H	-2.544749	0.469381	-0.641550
O	0.021568	-1.054673	3.605595
H	-0.793832	-0.986077	3.051996
H	-1.893214	0.684079	4.346806
S	-3.210693	2.685154	0.014433
H	-3.815511	1.919573	0.930314
C	1.196022	-0.011372	0.547268
O	1.601538	0.706226	1.456789
C	1.849319	-1.346518	0.267643
H	1.264414	-2.081928	0.834156
H	1.732646	-1.626349	-0.780742
C	3.336032	-1.440450	0.631503
H	3.930398	-0.906732	-0.109729
H	3.621803	-2.491097	0.551506
C	3.807130	-0.921666	1.997468
H	4.758479	-1.411402	2.224711
N	2.895378	-1.228205	3.141887
H	1.901478	-1.148001	2.897801
H	3.051395	-2.147932	3.546930
C	4.113240	0.571575	2.127794
O	4.006122	1.143093	3.178685
O	4.611052	1.089702	1.011841
H	4.855456	2.009601	1.185480
H	3.036974	-0.506917	3.869236

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	1.457672
N1	C7	1.339724
N1	H2	1.006489
C3	C5	1.529309
C3	H18	1.090645
C3	H4	1.086103
C5	O16	1.350625
C5	O6	1.200171
C7	C8	1.531675
C7	O9	1.232828
C8	C12	1.523654
C8	N10	1.464627
C8	H11	1.090069
N10	C21	1.350172
N10	H13	1.007301
C12	S19	1.805628
C12	H14	1.090448
C12	H15	1.090244
O16	H17	0.987955
S19	H20	1.338192
C21	C23	1.512482
C21	O22	1.227444
C23	C26	1.533471
C23	H24	1.097214
C23	H25	1.091343
C26	C29	1.535230
C26	H28	1.091753
C26	H27	1.089748
C29	C34	1.529855
C29	N31	1.494976
C29	H30	1.093867
N31	H38	1.034090
N31	H32	1.026571
N31	H33	1.017005
C34	O36	1.327262
C34	O35	1.201032
O36	H37	0.967522

Total SCF energy

	Value	Units
Total Energy	-1406.23690776	Eh
Nuclear Repulsion	1963.40611363	Eh
Electronic Energy	-3369.64302139	Eh
One Electron Energy	-5809.89899041	Eh
Two Electron Energy	2440.25596901	Eh
Potential Energy	-2806.88851846	Eh
Kinetic Energy	1400.65161070	Eh
Virial Ratio	2.00398764
Dispersion correction	-0.083912584	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	3.47582	-1.52081	1.95502
y	-8.31073	6.43225	-1.87848
z	-4.50814	3.68816	-0.81998
μ [Debye]			7.19967

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1406.23690776	Eh
Final Single Point Energy	-1406.33303903
Nuclear Repulsion	1963.40611363	Eh
Zero point vibrational energy	0.31153129	Eh
Dispersion correction	-0.083912584	Eh


Total enthalpy	-1405.99266217	Eh
Final Gibbs free energy	-1406.05682867	Eh

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