/GSH GSH-H_tt_299_OptFreq

Title:	/GSH GSH-H_tt_299_OptFreq
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/302189
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_tt_299_OptFreq
N	0.373988	3.572151	-0.775545
H	0.224532	3.911784	0.158390
C	0.918540	4.498562	-1.752433
H	1.832131	4.092897	-2.189557
C	1.245721	5.853660	-1.162784
O	1.761183	6.731887	-1.788314
C	0.194046	2.289329	-1.077488
C	-0.400030	1.380645	0.013150
O	0.417634	1.871886	-2.218879
N	0.129090	0.036041	-0.115826
H	-1.465531	1.312294	-0.220339
C	-0.257450	1.920638	1.439647
H	-0.505243	-0.720117	-0.299389
H	0.784346	2.151503	1.655255
H	-0.868641	2.815683	1.555268
O	0.887957	5.966205	0.135501
H	1.123651	6.857519	0.426115
H	0.216085	4.656523	-2.573518
S	-0.873463	0.654491	2.584855
H	-1.143241	1.483875	3.597951
C	1.457871	-0.200460	-0.051701
O	2.267466	0.700003	0.101839
C	1.898356	-1.652130	-0.190691
H	1.850673	-2.100398	0.804890
H	1.211066	-2.206939	-0.831140
C	3.340006	-1.736071	-0.690662
H	3.746751	-2.725815	-0.470047
H	3.919329	-0.989589	-0.140042
C	3.515685	-1.475822	-2.194718
H	3.159670	-2.316113	-2.789509
N	4.977040	-1.248908	-2.485093
H	5.026635	-0.211437	-2.614440
H	5.580531	-1.548063	-1.721567
C	2.851479	-0.175888	-2.671048
O	3.540645	0.797286	-2.888750
O	1.563787	-0.298556	-2.772896
H	1.075234	0.594987	-2.681087
H	5.285584	-1.695901	-3.346416

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	1.452269
N1	C7	1.330106
N1	H2	1.004949
C3	C5	1.513613
C3	H18	1.092051
C3	H4	1.091004
C5	O16	1.351372
C5	O6	1.195103
C7	C8	1.538871
C7	O9	1.235728
C8	C12	1.531932
C8	N10	1.450711
C8	H11	1.092923
N10	C21	1.351186
N10	H13	1.003917
C12	S19	1.814966
C12	H15	1.089967
C12	H14	1.088634
O16	H17	0.966669
S19	H20	1.336795
C21	C23	1.523381
C21	O22	1.220595
C23	C26	1.528192
C23	H24	1.092886
C23	H25	1.091034
C26	C29	1.536482
C26	H28	1.093633
C26	H27	1.092568
C29	C34	1.535542
C29	N31	1.507105
C29	H30	1.089317
N31	H32	1.046679
N31	H38	1.018273
N31	H33	1.018168
C34	O36	1.297525
C34	O35	1.212193
O36	H37	1.022513

Total SCF energy

	Value	Units
Total Energy	-1406.23235666	Eh
Nuclear Repulsion	1942.16042782	Eh
Electronic Energy	-3348.39278448	Eh
One Electron Energy	-5769.60823441	Eh
Two Electron Energy	2421.21544994	Eh
Potential Energy	-2806.87975256	Eh
Kinetic Energy	1400.64739590	Eh
Virial Ratio	2.00398741
Dispersion correction	-0.080354161	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	5.99414	-3.31536	2.67878
y	-11.90216	8.04461	-3.85755
z	1.31253	-1.79692	-0.48439
μ [Debye]			12.00073

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1406.23235666	Eh
Final Single Point Energy	-1406.3215229
Nuclear Repulsion	1942.16042782	Eh
Zero point vibrational energy	0.3093303	Eh
Dispersion correction	-0.080354161	Eh


Total enthalpy	-1405.9872324	Eh
Final Gibbs free energy	-1406.05224566	Eh

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