/GSH GSH-H_cc_129_OptFreq

Title:	/GSH GSH-H_cc_129_OptFreq
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/303376
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_129_OptFreq
N	-0.923865	-2.064692	-2.182057
H	-0.825501	-2.918164	-2.713908
C	-0.727770	-0.841319	-2.937398
H	-1.345521	-0.877617	-3.836450
C	0.732051	-0.705783	-3.345992
O	1.452635	0.209339	-3.009593
C	-0.719680	-2.284891	-0.842362
C	-0.885416	-1.137207	0.168057
O	-0.512562	-3.405113	-0.429003
N	-0.000649	0.008598	-0.038066
H	-0.676269	-1.603961	1.131397
C	-2.333783	-0.635176	0.183469
H	-0.418307	0.928431	-0.032725
H	-2.420414	0.151061	0.936585
H	-2.610463	-0.203469	-0.779085
O	1.142189	-1.742244	-4.065811
H	2.101449	-1.681648	-4.200414
H	-1.005403	0.034825	-2.363058
S	-3.529661	-1.888102	0.678219
H	-3.402347	-2.672873	-0.398223
C	1.340754	0.026703	-0.014945
O	1.949372	1.102245	-0.024489
C	2.074462	-1.303430	0.004697
H	1.654583	-1.923875	0.799437
H	1.856090	-1.847654	-0.918746
C	3.581429	-1.149207	0.224095
H	3.991535	-2.092882	0.583035
H	3.764277	-0.403948	0.998957
C	4.399977	-0.761411	-1.018881
H	5.432589	-0.594476	-0.711115
N	3.886391	0.489153	-1.652356
H	3.269243	0.267795	-2.452574
H	3.252057	0.978889	-0.956863
C	4.398718	-1.865643	-2.068415
O	3.881507	-1.757173	-3.152745
O	5.022631	-2.946642	-1.628345
H	5.000833	-3.634812	-2.309301
H	4.633070	1.097837	-1.974910

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	1.451081
N1	C7	1.372939
N1	H2	1.010423
C3	C5	1.521971
C3	H4	1.091434
C3	H18	1.083778
C5	O16	1.326878
C5	O6	1.212375
C7	C8	1.538049
C7	O9	1.211883
C8	C12	1.532984
C8	N10	1.462248
C8	H11	1.090700
N10	C21	1.341724
N10	H13	1.010227
C12	S19	1.801312
C12	H14	1.092180
C12	H15	1.090611
O16	H17	0.970551
S19	H20	1.338208
C21	C23	1.519199
C21	O22	1.235839
C23	C26	1.530644
C23	H25	1.093898
C23	H24	1.092182
C26	C29	1.537984
C26	H28	1.090530
C26	H27	1.089746
C29	C34	1.523434
C29	N31	1.492974
C29	H30	1.090355
N31	H33	1.061099
N31	H32	1.034514
N31	H38	1.015907
C34	O36	1.323438
C34	O35	1.206252
O36	H37	0.968377

Total SCF energy

	Value	Units
Total Energy	-1406.23594724	Eh
Nuclear Repulsion	1928.77770193	Eh
Electronic Energy	-3335.01364916	Eh
One Electron Energy	-5740.38644583	Eh
Two Electron Energy	2405.37279667	Eh
Potential Energy	-2806.88637924	Eh
Kinetic Energy	1400.65043200	Eh
Virial Ratio	2.00398780
Dispersion correction	-0.084581464	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	4.67080	-1.49918	3.17162
y	4.01375	-2.87878	1.13497
z	1.82943	-2.80104	-0.97161
μ [Debye]			8.91130

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1406.23594724	Eh
Final Single Point Energy	-1406.32638951
Nuclear Repulsion	1928.77770193	Eh
Zero point vibrational energy	0.31088434	Eh
Dispersion correction	-0.084581464	Eh


Total enthalpy	-1405.99170659	Eh
Final Gibbs free energy	-1406.05639614	Eh

Report data

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