/GSH GSH-H_cc_042_OptFreq

Title:	/GSH GSH-H_cc_042_OptFreq
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/303463
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_042_OptFreq
N	-0.307402	-2.745540	-2.444629
H	0.014078	-2.818450	-3.398085
C	-0.752803	-3.963299	-1.811353
H	-1.574884	-3.784181	-1.115872
C	0.341383	-4.686727	-1.037824
O	1.361569	-4.176943	-0.656093
C	0.004238	-1.560803	-1.870176
C	-0.395476	-1.340568	-0.399109
O	0.534261	-0.667776	-2.512292
N	0.299827	-0.200703	0.156809
H	-0.151238	-2.234190	0.176757
C	-1.912136	-1.094240	-0.295549
H	-0.185955	0.684329	0.064164
H	-2.461484	-1.902839	-0.772719
H	-2.195294	-1.077248	0.757363
O	-0.006084	-5.952848	-0.802478
H	0.691780	-6.375355	-0.283018
H	-1.148073	-4.632582	-2.574358
S	-2.465166	0.493703	-0.959259
H	-2.075535	0.293387	-2.224659
C	1.610938	-0.098164	0.404369
O	2.100892	1.011527	0.670435
C	2.443669	-1.360434	0.391890
H	2.168130	-1.937756	1.279204
H	2.168669	-1.991402	-0.451601
C	3.961117	-1.147362	0.399356
H	4.426143	-2.130241	0.332639
H	4.288543	-0.701910	1.341935
C	4.513808	-0.300252	-0.763295
H	5.557756	-0.548794	-0.950464
N	4.428428	1.155367	-0.406471
H	3.483495	1.272975	0.102098
H	5.186893	1.424370	0.215073
C	3.711519	-0.597378	-2.026578
O	3.688286	-1.689953	-2.511786
O	3.008513	0.461921	-2.432871
H	2.263613	0.159142	-2.984316
H	4.441723	1.750216	-1.232559

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	1.443038
N1	C7	1.353040
N1	H2	1.008833
C3	C5	1.522806
C3	H4	1.091602
C3	H18	1.089199
C5	O16	1.333860
C5	O6	1.202654
C7	C8	1.540231
C7	O9	1.220956
C8	C12	1.540019
C8	N10	1.446300
C8	H11	1.090795
N10	C21	1.338212
N10	H13	1.013829
C12	S19	1.807738
C12	H15	1.090454
C12	H14	1.087799
O16	H17	0.967143
S19	H20	1.339095
C21	C23	1.512257
C21	O22	1.241878
C23	C26	1.532352
C23	H24	1.093869
C23	H25	1.088679
C26	C29	1.541045
C26	H28	1.092744
C26	H27	1.089381
C29	C34	1.525725
C29	N31	1.501146
C29	H30	1.089327
N31	H32	1.079524
N31	H38	1.018059
N31	H33	1.016833
C34	O36	1.334693
C34	O35	1.195695
O36	H37	0.975009

Total SCF energy

	Value	Units
Total Energy	-1406.24756508	Eh
Nuclear Repulsion	1943.35090219	Eh
Electronic Energy	-3349.59846727	Eh
One Electron Energy	-5770.70855070	Eh
Two Electron Energy	2421.11008343	Eh
Potential Energy	-2807.74319437	Eh
Kinetic Energy	1401.49562929	Eh
Virial Ratio	2.00339062
Dispersion correction	-0.084015030	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	4.82769	-2.77015	2.05754
y	-0.98247	0.97185	-0.01062
z	5.20392	-4.33213	0.87180
μ [Debye]			5.67999

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1406.24756508	Eh
Final Single Point Energy	-1406.33365447
Nuclear Repulsion	1943.35090219	Eh
Zero point vibrational energy	0.31023607	Eh
Dispersion correction	-0.084015030	Eh


Total enthalpy	-1406.00018808	Eh
Final Gibbs free energy	-1406.06718994	Eh

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