/GSH GSH-H_cc_106_OptFreq

Title:	/GSH GSH-H_cc_106_OptFreq
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/303399
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_cc_106_OptFreq
N	-1.483525	-2.682418	-1.978975
H	-1.776260	-2.769262	-2.939425
C	-1.115620	-3.886093	-1.277151
H	-1.122067	-4.712851	-1.991042
C	-2.050971	-4.299821	-0.152767
O	-1.671114	-4.644500	0.951465
C	-1.194386	-1.389793	-1.613469
C	-0.884694	-1.112622	-0.132051
O	-1.262490	-0.480168	-2.404342
N	0.025678	-0.001635	0.015464
H	-0.464132	-1.990270	0.356844
C	-2.206307	-0.812023	0.595212
H	-0.380698	0.914447	-0.126880
H	-2.880899	-1.661091	0.483303
H	-1.989718	-0.675041	1.652944
O	-3.324320	-4.287476	-0.498248
H	-3.862422	-4.592565	0.246878
H	-0.106269	-3.844206	-0.869519
S	-3.002185	0.693473	-0.045699
H	-3.473061	1.102002	1.136815
C	1.384932	-0.030002	0.005459
O	2.065795	0.972811	0.009216
C	2.066098	-1.393052	0.106257
H	1.464969	-2.192760	-0.326617
H	2.977109	-1.305826	-0.489271
C	2.380616	-1.661682	1.585481
H	1.500620	-1.462710	2.198668
H	3.160844	-0.979352	1.929709
C	2.777212	-3.108853	1.872430
H	2.971810	-3.259719	2.933468
N	4.005408	-3.515086	1.094774
H	3.661024	-4.205881	0.398020
H	4.432952	-2.723717	0.614788
C	1.679230	-4.059624	1.386706
O	1.886597	-4.811007	0.456316
O	0.562778	-3.880153	2.028926
H	-0.218856	-4.348031	1.605441
H	4.711168	-3.960483	1.678628

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	1.441091
N1	C7	1.374073
N1	H2	1.007819
C3	C5	1.519964
C3	H4	1.092342
C3	H18	1.089361
C5	O16	1.319442
C5	O6	1.217548
C7	C8	1.538614
C7	O9	1.207285
C8	C12	1.538159
C8	N10	1.443894
C8	H11	1.089108
N10	C21	1.359587
N10	H13	1.012230
C12	S19	1.819535
C12	H14	1.090190
C12	H15	1.088334
O16	H17	0.968424
S19	H20	1.336772
C21	C23	1.527106
C21	O22	1.212115
C23	C26	1.535965
C23	H25	1.091880
C23	H24	1.090077
C26	C29	1.527721
C26	H28	1.092164
C26	H27	1.090863
C29	C34	1.531489
C29	N31	1.509384
C29	H30	1.089234
N31	H32	1.039839
N31	H33	1.019532
N31	H38	1.018509
C34	O36	1.300431
C34	O35	1.213756
O36	H37	1.004590

Total SCF energy

	Value	Units
Total Energy	-1406.20791253	Eh
Nuclear Repulsion	1902.68992210	Eh
Electronic Energy	-3308.89783463	Eh
One Electron Energy	-5688.75346187	Eh
Two Electron Energy	2379.85562724	Eh
Potential Energy	-2806.81631574	Eh
Kinetic Energy	1400.60840321	Eh
Virial Ratio	2.00399791
Dispersion correction	-0.082283170	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	10.66402	-7.01101	3.65301
y	-4.96299	0.99143	-3.97156
z	6.20294	-3.93111	2.27183
μ [Debye]			14.88178

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1406.20791253	Eh
Final Single Point Energy	-1406.29547475
Nuclear Repulsion	1902.6899221	Eh
Zero point vibrational energy	0.31011918	Eh
Dispersion correction	-0.082283170	Eh


Total enthalpy	-1405.96139629	Eh
Final Gibbs free energy	-1406.02733825	Eh

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