/GSH GSH-H_tc_301_OptFreq

Title:	/GSH GSH-H_tc_301_OptFreq
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/302552
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_tc_301_OptFreq
N	-0.307094	1.885159	2.317887
H	-0.187316	2.696574	2.907591
C	-0.791783	0.692379	2.984743
H	-0.768348	-0.161853	2.317681
C	-2.219020	0.844733	3.494321
O	-3.141801	0.157966	3.146738
C	-0.474391	2.239498	1.005174
C	-0.762401	1.167913	-0.061766
O	-0.391078	3.393030	0.648671
N	0.035610	-0.048387	0.060494
H	-0.491506	1.668050	-0.993083
C	-2.254956	0.821381	-0.098758
H	-0.452301	-0.915313	-0.120895
H	-2.602490	0.424611	0.855662
H	-2.815604	1.732245	-0.300897
O	-2.317684	1.851887	4.372334
H	-3.241175	1.926189	4.649653
H	-0.144692	0.477317	3.837926
S	-2.670385	-0.461385	-1.302891
H	-2.297243	0.211237	-2.399533
C	1.364120	-0.028693	0.018395
O	1.982153	1.051173	-0.005307
C	2.076941	-1.366048	0.050659
H	2.260871	-1.605642	1.103303
H	1.408169	-2.142138	-0.325039
C	3.391891	-1.430931	-0.736901
H	3.245735	-1.075995	-1.761902
H	3.685914	-2.477976	-0.809489
C	4.585732	-0.703413	-0.108486
H	4.592391	-0.876458	0.970218
N	4.487126	0.772525	-0.310004
H	4.739836	1.025577	-1.263651
H	3.433729	1.029667	-0.136654
C	5.902972	-1.265482	-0.643109
O	6.151643	-2.432112	-0.642139
O	6.721733	-0.297537	-1.089250
H	7.542558	-0.706307	-1.400491
H	5.111004	1.285688	0.308124

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	1.449946
N1	C7	1.369949
N1	H2	1.010194
C3	C5	1.523118
C3	H18	1.092199
C3	H4	1.084082
C5	O16	1.339776
C5	O6	1.201660
C7	C8	1.539352
C7	O9	1.210236
C8	C12	1.532701
C8	N10	1.459848
C8	H11	1.091271
N10	C21	1.329323
N10	H13	1.011197
C12	S19	1.807763
C12	H14	1.090470
C12	H15	1.088513
O16	H17	0.967090
S19	H20	1.339507
C21	C23	1.515808
C21	O22	1.244443
C23	C26	1.534130
C23	H24	1.095123
C23	H25	1.091201
C26	C29	1.532790
C26	H27	1.094517
C26	H28	1.089964
C29	C34	1.528681
C29	N31	1.492892
C29	H30	1.092516
N31	H33	1.098097
N31	H32	1.018499
N31	H38	1.017174
C34	O36	1.343997
C34	O35	1.192839
O36	H37	0.968358

Total SCF energy

	Value	Units
Total Energy	-1406.23173968	Eh
Nuclear Repulsion	1777.56826213	Eh
Electronic Energy	-3183.80000181	Eh
One Electron Energy	-5439.45194504	Eh
Two Electron Energy	2255.65194323	Eh
Potential Energy	-2806.85662343	Eh
Kinetic Energy	1400.62488375	Eh
Virial Ratio	2.00400311
Dispersion correction	-0.077442998	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	6.93914	-2.80524	4.13390
y	-2.81391	2.20390	-0.61001
z	-2.14789	1.64357	-0.50432
μ [Debye]			10.69841

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1406.23173968	Eh
Final Single Point Energy	-1406.3143725
Nuclear Repulsion	1777.56826213	Eh
Zero point vibrational energy	0.309392	Eh
Dispersion correction	-0.077442998	Eh


Total enthalpy	-1405.98063925	Eh
Final Gibbs free energy	-1406.04762327	Eh

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