/GSH GSH-H_cc_169_OptFreq

Title:	/GSH GSH-H_cc_169_OptFreq
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/303338
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_169_OptFreq
N	-1.931319	-1.879973	-2.145631
H	-2.393766	-1.640467	-3.008486
C	-1.396096	-3.204895	-2.004821
H	-1.685278	-3.642452	-1.042814
C	0.127741	-3.265638	-2.109584
O	0.842143	-2.305123	-2.015728
C	-1.773351	-0.831019	-1.303628
C	-1.033533	-1.022153	0.032706
O	-2.202125	0.276286	-1.562034
N	-0.093313	0.089767	0.097577
H	-0.490329	-1.957565	0.071427
C	-2.037464	-0.958125	1.186433
H	-0.482853	0.968080	-0.228695
H	-1.514377	-0.890452	2.139095
H	-2.656386	-0.066932	1.078477
O	0.651909	-4.491627	-2.243834
H	-0.027208	-5.167881	-2.341370
H	-1.841365	-3.835862	-2.775999
S	-3.160739	-2.377549	1.196652
H	-2.363583	-3.205804	1.881845
C	1.227636	0.085186	0.240049
O	1.854707	1.149620	0.048143
C	1.959898	-1.156478	0.701462
H	2.162562	-1.009097	1.767742
H	1.326985	-2.034505	0.625458
C	3.266304	-1.454719	-0.048576
H	3.095195	-1.425729	-1.127721
H	3.558960	-2.477339	0.188642
C	4.466918	-0.579456	0.325144
H	4.513393	-0.464314	1.410400
N	4.333030	0.788370	-0.251508
H	4.527690	0.778055	-1.250879
H	3.273582	1.078060	-0.094608
C	5.770224	-1.255447	-0.094236
O	6.064974	-2.358720	0.252816
O	6.524189	-0.465910	-0.879838
H	7.334124	-0.944774	-1.107433
H	4.979318	1.448554	0.172912

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	1.435865
N1	C7	1.354337
N1	H2	1.007839
C3	C5	1.528641
C3	H4	1.095691
C3	H18	1.091375
C5	O16	1.340084
C5	O6	1.200737
C7	C8	1.539367
C7	O9	1.215214
C8	C12	1.530707
C8	N10	1.457597
C8	H11	1.082389
N10	C21	1.328618
N10	H13	1.014706
C12	S19	1.810142
C12	H15	1.090387
C12	H14	1.088928
O16	H17	0.963345
S19	H20	1.338265
C21	C23	1.513552
C21	O22	1.250226
C23	C26	1.535644
C23	H24	1.095330
C23	H25	1.085029
C26	C29	1.532066
C26	H27	1.093011
C26	H28	1.089803
C29	C34	1.526909
C29	N31	1.490437
C29	H30	1.092336
N31	H33	1.109490
N31	H32	1.018205
N31	H38	1.016692
C34	O36	1.344992
C34	O35	1.193538
O36	H37	0.968042

Total SCF energy

	Value	Units
Total Energy	-1406.22486424	Eh
Nuclear Repulsion	1819.49988906	Eh
Electronic Energy	-3225.72475330	Eh
One Electron Energy	-5522.90468886	Eh
Two Electron Energy	2297.17993556	Eh
Potential Energy	-2806.85382850	Eh
Kinetic Energy	1400.62896426	Eh
Virial Ratio	2.00399528
Dispersion correction	-0.079090250	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	3.83929	-1.21885	2.62044
y	-0.48116	0.23606	-0.24510
z	3.97045	-3.82811	0.14234
μ [Debye]			6.69948

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1406.22486424	Eh
Final Single Point Energy	-1406.31861696
Nuclear Repulsion	1819.49988906	Eh
Zero point vibrational energy	0.3090211	Eh
Dispersion correction	-0.079090250	Eh


Total enthalpy	-1405.97655773	Eh
Final Gibbs free energy	-1406.0431226	Eh

Report data

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