/GSH GSH-H_tc_317_OptFreq

Title:	/GSH GSH-H_tc_317_OptFreq
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/302536
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_317_OptFreq
N	0.029421	3.467962	0.829999
H	0.473607	3.996070	1.566045
C	-0.132078	4.116967	-0.463564
H	-1.087369	3.864713	-0.918554
C	0.980576	3.739339	-1.436524
O	0.795392	3.136847	-2.458201
C	-0.060376	2.155562	1.078500
C	-0.671125	1.256905	-0.007134
O	0.259642	1.703003	2.182023
N	-0.000795	-0.022046	0.013298
H	-0.540169	1.722104	-0.984882
C	-2.174951	1.074624	0.229869
H	-0.543262	-0.863043	-0.076651
H	-2.672040	2.043284	0.250365
H	-2.598187	0.518793	-0.608573
O	2.171020	4.153717	-0.996146
H	2.849569	3.827575	-1.602913
H	-0.112004	5.193300	-0.296957
S	-2.645431	0.132081	1.705224
H	-2.318375	1.060080	2.612576
C	1.360594	-0.064593	-0.021184
O	2.016866	0.954362	-0.115598
C	1.998836	-1.413468	0.232220
H	1.309008	-2.241080	0.044473
H	2.834182	-1.509431	-0.460413
C	2.548334	-1.460730	1.666584
H	3.027046	-0.506759	1.902492
H	3.321979	-2.224756	1.733528
C	1.537477	-1.820875	2.756931
H	1.064712	-2.776279	2.514100
N	0.425804	-0.826567	2.942673
H	0.194963	-0.760641	3.934815
H	0.596058	0.160637	2.599864
C	2.273051	-2.056146	4.080180
O	3.289553	-2.674160	4.154333
O	1.623011	-1.521624	5.132332
H	2.117837	-1.725627	5.938550
H	-0.430203	-1.085531	2.445637

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	1.456226
N1	C7	1.338734
N1	H2	1.008942
C3	C5	1.525534
C3	H18	1.089336
C3	H4	1.087763
C5	O16	1.335215
C5	O6	1.200464
C7	C8	1.535969
C7	O9	1.234902
C8	C12	1.533261
C8	N10	1.444118
C8	H11	1.090665
N10	C21	1.362490
N10	H13	1.004807
C12	S19	1.812846
C12	H15	1.091358
C12	H14	1.088954
O16	H17	0.966935
S19	H20	1.338445
C21	C23	1.513615
C21	O22	1.215679
C23	C26	1.536744
C23	H24	1.093642
C23	H25	1.089382
C26	C29	1.529834
C26	H27	1.093105
C26	H28	1.089378
C29	C34	1.532126
C29	N31	1.502985
C29	H30	1.093284
N31	H33	1.058809
N31	H38	1.023159
N31	H32	1.020774
C34	O36	1.347327
C34	O35	1.191938
O36	H37	0.967707

Total SCF energy

	Value	Units
Total Energy	-1406.23591360	Eh
Nuclear Repulsion	1899.29413173	Eh
Electronic Energy	-3305.53004533	Eh
One Electron Energy	-5682.22221888	Eh
Two Electron Energy	2376.69217355	Eh
Potential Energy	-2806.89067013	Eh
Kinetic Energy	1400.65475652	Eh
Virial Ratio	2.00398468
Dispersion correction	-0.083066963	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-2.84670	1.69227	-1.15442
y	-3.19790	2.34996	-0.84795
z	0.02545	1.47239	1.49784
μ [Debye]			5.26787

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1406.2359136	Eh
Final Single Point Energy	-1406.32434425
Nuclear Repulsion	1899.29413173	Eh
Zero point vibrational energy	0.31049111	Eh
Dispersion correction	-0.083066963	Eh


Total enthalpy	-1405.98986025	Eh
Final Gibbs free energy	-1406.0554045	Eh

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