/GSH GSH-H_tt_141_OptFreq

Title:	/GSH GSH-H_tt_141_OptFreq
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/302339
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_141_OptFreq
N	0.329936	2.412619	-1.876556
H	1.154548	2.285673	-1.309318
C	0.477815	2.823429	-3.248121
H	-0.430721	3.318547	-3.588957
C	0.749528	1.705328	-4.241222
O	0.764370	1.862736	-5.428023
C	-0.807421	1.779511	-1.488322
C	-0.775410	1.163691	-0.079210
O	-1.791505	1.679412	-2.191410
N	0.093282	-0.016615	-0.076953
H	-1.782206	0.784611	0.085203
C	-0.457108	2.178737	1.020894
H	-0.368806	-0.908079	-0.104487
H	0.478616	2.699423	0.844235
H	-1.253797	2.923436	1.022368
O	1.003922	0.500288	-3.666533
H	1.096351	-0.112027	-4.408346
H	1.295687	3.539887	-3.333945
S	-0.429019	1.452854	2.675678
H	0.857355	1.087710	2.660432
C	1.431861	-0.002835	-0.063673
O	2.116226	1.014795	-0.050209
C	2.101849	-1.377241	-0.037563
H	2.224064	-1.659716	1.012614
H	1.467700	-2.130440	-0.504261
C	3.459875	-1.270688	-0.724147
H	3.932868	-0.356701	-0.353603
H	3.327668	-1.153121	-1.804444
C	4.394002	-2.448382	-0.446565
H	4.516731	-2.610816	0.624135
N	5.747449	-2.148805	-1.046467
H	5.762100	-2.615020	-1.969596
H	5.896710	-1.145299	-1.152865
C	3.960153	-3.737731	-1.142331
O	4.492595	-4.106452	-2.158505
O	2.964164	-4.338411	-0.519124
H	2.711247	-5.138205	-1.005710
H	6.513367	-2.535633	-0.494824

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	1.439383
N1	C7	1.358356
N1	H2	1.008890
C3	C5	1.519943
C3	H18	1.090684
C3	H4	1.089380
C5	O16	1.359082
C5	O6	1.197286
C7	C8	1.538134
C7	O9	1.213579
C8	C12	1.530315
C8	N10	1.465521
C8	H11	1.088288
N10	C21	1.338716
N10	H13	1.004486
C12	S19	1.807209
C12	H15	1.090547
C12	H14	1.085312
O16	H17	0.966312
S19	H20	1.337281
C21	C23	1.529234
C21	O22	1.226421
C23	C26	1.525446
C23	H24	1.094349
C23	H25	1.089615
C26	C29	1.528597
C26	H28	1.094688
C26	H27	1.093800
C29	C34	1.527984
C29	N31	1.510446
C29	H30	1.089883
N31	H32	1.034282
N31	H33	1.020110
N31	H38	1.020086
C34	O36	1.319544
C34	O35	1.205014
O36	H37	0.969744

Total SCF energy

	Value	Units
Total Energy	-1406.21322825	Eh
Nuclear Repulsion	1801.97667701	Eh
Electronic Energy	-3208.18990525	Eh
One Electron Energy	-5488.94298466	Eh
Two Electron Energy	2280.75307941	Eh
Potential Energy	-2806.83593170	Eh
Kinetic Energy	1400.62270346	Eh
Virial Ratio	2.00399146
Dispersion correction	-0.076424370	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	11.19131	-4.65507	6.53624
y	-3.68864	-1.07061	-4.75926
z	4.36702	-2.97025	1.39677
μ [Debye]			20.85575

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1406.21322825	Eh
Final Single Point Energy	-1406.29529554
Nuclear Repulsion	1801.97667701	Eh
Zero point vibrational energy	0.31006333	Eh
Dispersion correction	-0.076424370	Eh


Total enthalpy	-1405.95950349	Eh
Final Gibbs free energy	-1406.02689359	Eh

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