/GSH GSH-H_tt_279_OptFreq

Title:	/GSH GSH-H_tt_279_OptFreq
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/302209
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_279_OptFreq
N	-1.230567	2.469076	2.436684
H	-1.721771	3.074042	1.792386
C	-1.537952	2.584268	3.842430
H	-1.726465	3.628361	4.092927
C	-2.769176	1.763034	4.203042
O	-3.463815	1.191350	3.404692
C	-0.767064	1.315530	1.937261
C	-0.821499	1.183791	0.403219
O	-0.318387	0.410926	2.643207
N	-0.000978	0.059007	-0.005285
H	-0.412705	2.089441	-0.044971
C	-2.253458	0.953357	-0.108146
H	-0.426221	-0.851295	0.065267
H	-2.188035	0.727648	-1.172531
H	-2.702915	0.093419	0.390275
O	-2.979130	1.773149	5.519841
H	-3.778613	1.262501	5.708249
H	-0.699282	2.247119	4.450092
S	-3.368485	2.368177	0.044048
H	-3.888262	2.025066	1.229408
C	1.342867	0.106880	0.049400
O	1.976543	1.160834	0.119276
C	2.061210	-1.215559	0.201653
H	1.522227	-2.046126	-0.254483
H	3.027587	-1.136977	-0.297943
C	2.221421	-1.476918	1.716802
H	2.967208	-2.257819	1.887591
H	1.278678	-1.839363	2.126533
C	2.588031	-0.222902	2.511009
H	1.835802	0.544493	2.362536
N	3.865929	0.370269	2.003399
H	4.234786	1.049550	2.670231
H	4.588719	-0.337965	1.878511
C	2.713755	-0.482114	4.002416
O	3.786065	-0.539588	4.537987
O	1.555409	-0.624503	4.632657
H	0.800487	-0.385367	4.063790
H	3.624461	0.829390	1.105356

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	1.443564
N1	C7	1.339749
N1	H2	1.011131
C3	C5	1.523279
C3	H4	1.090145
C3	H18	1.089169
C5	O16	1.333470
C5	O6	1.202792
C7	C8	1.540650
C7	O9	1.232063
C8	C12	1.537888
C8	N10	1.450955
C8	H11	1.090041
N10	C21	1.345809
N10	H13	1.007204
C12	S19	1.807806
C12	H15	1.090838
C12	H14	1.090018
O16	H17	0.967177
S19	H20	1.339019
C21	C23	1.512628
C21	O22	1.231766
C23	C26	1.545850
C23	H25	1.090713
C23	H24	1.090140
C26	C29	1.528962
C26	H27	1.093240
C26	H28	1.089959
C29	C34	1.518977
C29	N31	1.497512
C29	H30	1.084799
N31	H38	1.037102
N31	H32	1.020854
N31	H33	1.019616
C34	O36	1.326365
C34	O35	1.199995
O36	H37	0.975040

Total SCF energy

	Value	Units
Total Energy	-1406.24188296	Eh
Nuclear Repulsion	1888.93316227	Eh
Electronic Energy	-3295.17504523	Eh
One Electron Energy	-5661.13431361	Eh
Two Electron Energy	2365.95926838	Eh
Potential Energy	-2806.90592782	Eh
Kinetic Energy	1400.66404487	Eh
Virial Ratio	2.00398228
Dispersion correction	-0.082487227	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	7.29845	-5.05181	2.24664
y	-4.66765	4.09629	-0.57136
z	-5.62539	4.53811	-1.08728
μ [Debye]			6.50819

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1406.24188296	Eh
Final Single Point Energy	-1406.3309773
Nuclear Repulsion	1888.93316227	Eh
Zero point vibrational energy	0.31212681	Eh
Dispersion correction	-0.082487227	Eh


Total enthalpy	-1405.99398771	Eh
Final Gibbs free energy	-1406.05910431	Eh

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