/GSH GSH-H_tt_051_OptFreq

Title:	/GSH GSH-H_tt_051_OptFreq
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/302427
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_051_OptFreq
N	0.421853	3.383232	0.309603
H	-0.220878	3.640607	1.036842
C	1.402159	4.336303	-0.162994
H	1.272284	4.529807	-1.227346
C	2.825310	3.845471	0.066793
O	3.201330	3.281500	1.069114
C	0.488704	2.117092	-0.147294
C	-0.618410	1.118807	0.247875
O	1.365932	1.761269	-0.917221
N	0.009616	-0.184670	0.456117
H	-1.188477	1.017956	-0.681197
C	-1.638727	1.550243	1.298942
H	-0.200128	-0.887308	-0.232465
H	-2.089090	2.487781	0.965566
H	-2.443927	0.814844	1.306445
O	3.617645	4.157562	-0.950512
H	4.498317	3.796407	-0.781238
H	1.277319	5.273891	0.379921
S	-1.120222	1.674495	3.028313
H	0.098359	2.178681	2.819283
C	1.214238	-0.275287	1.050443
O	1.600752	0.594395	1.832087
C	2.077774	-1.453128	0.655329
H	1.532216	-2.376625	0.867280
H	2.200192	-1.411366	-0.429643
C	3.444371	-1.528284	1.342186
H	3.919605	-2.454815	1.019488
H	3.315301	-1.610200	2.424431
C	4.456855	-0.399473	1.078175
H	5.443628	-0.763633	1.374809
N	4.164639	0.822566	1.880052
H	3.115186	0.836178	2.045502
H	4.665793	0.838074	2.762603
C	4.620283	0.048775	-0.372665
O	4.802278	1.194036	-0.685609
O	4.602642	-0.981999	-1.212862
H	4.766177	-0.653532	-2.108909
H	4.362402	1.684403	1.350534

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	1.446614
N1	C7	1.347715
N1	H2	1.004102
C3	C5	1.522852
C3	H18	1.090602
C3	H4	1.089567
C5	O16	1.326689
C5	O6	1.210001
C7	C8	1.542217
C7	O9	1.220216
C8	C12	1.527064
C8	N10	1.461791
C8	H11	1.094679
N10	C21	1.346309
N10	H13	1.005902
C12	S19	1.809699
C12	H14	1.092220
C12	H15	1.090511
O16	H17	0.966783
S19	H20	1.335229
C21	C23	1.512983
C21	O22	1.231547
C23	C26	1.531342
C23	H24	1.093345
C23	H25	1.092655
C26	C29	1.539169
C26	H28	1.092988
C26	H27	1.090156
C29	C34	1.527276
C29	N31	1.490562
C29	H30	1.092852
N31	H32	1.062502
N31	H38	1.030661
N31	H33	1.015033
C34	O36	1.329939
C34	O35	1.201116
O36	H37	0.968264

Total SCF energy

	Value	Units
Total Energy	-1406.25268988	Eh
Nuclear Repulsion	1972.03075607	Eh
Electronic Energy	-3378.28344595	Eh
One Electron Energy	-5828.50310921	Eh
Two Electron Energy	2450.21966326	Eh
Potential Energy	-2807.74710965	Eh
Kinetic Energy	1401.49441977	Eh
Virial Ratio	2.00339514
Dispersion correction	-0.083611510	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	0.10746	1.30751	1.41496
y	-5.97021	4.40955	-1.56066
z	1.33340	-1.40514	-0.07174
μ [Debye]			5.35766

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1406.25268988	Eh
Final Single Point Energy	-1406.33675814
Nuclear Repulsion	1972.03075607	Eh
Zero point vibrational energy	0.31071259	Eh
Dispersion correction	-0.083611510	Eh


Total enthalpy	-1406.00366722	Eh
Final Gibbs free energy	-1406.07268638	Eh

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