/GSH GSH-H_ct_243_OptFreq

Title:	/GSH GSH-H_ct_243_OptFreq
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/302897
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_ct_243_OptFreq
N	-0.939007	-3.053313	1.715586
H	-1.547541	-3.480667	1.030114
C	-0.944833	-3.583142	3.053018
H	-1.431030	-2.899026	3.753796
C	0.423425	-3.877943	3.628069
O	1.480013	-3.865764	3.028887
C	-0.525427	-1.774533	1.518064
C	-0.877949	-1.124610	0.161200
O	0.065830	-1.155990	2.382608
N	0.021354	-0.031822	-0.139995
H	-1.852837	-0.658540	0.339709
C	-1.048376	-2.081357	-1.034933
H	-0.359333	0.900745	-0.110113
H	-0.999432	-1.481547	-1.940754
H	-0.257455	-2.829241	-1.069319
O	0.316349	-4.186078	4.914844
H	1.180558	-4.423603	5.273685
H	-1.507102	-4.518455	3.069056
S	-2.666819	-2.908801	-0.952924
H	-2.442116	-3.803628	-1.920897
C	1.386453	-0.044986	-0.096253
O	2.033284	0.979958	-0.137212
C	2.101487	-1.386229	-0.026176
H	1.423580	-2.234775	0.055122
H	2.664145	-1.491470	-0.955531
C	3.040173	-1.377285	1.175885
H	2.426540	-1.249395	2.070988
H	3.718828	-0.525404	1.107227
C	3.818138	-2.687734	1.306320
H	3.232602	-3.520268	0.911175
N	4.052768	-3.002577	2.752319
H	4.297511	-2.155893	3.265219
H	3.176732	-3.401248	3.137607
C	5.189018	-2.704088	0.645677
O	6.182152	-3.037407	1.238905
O	5.133390	-2.331007	-0.624443
H	6.024809	-2.356587	-1.002306
H	4.844736	-3.645335	2.837961

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	1.438568
N1	C7	1.358434
N1	H2	1.011344
C3	C5	1.513182
C3	H4	1.093386
C3	H18	1.091428
C5	O16	1.327480
C5	O6	1.214720
C7	C8	1.545235
C7	O9	1.216395
C8	C12	1.541150
C8	N10	1.446945
C8	H11	1.095214
N10	C21	1.365863
N10	H13	1.007719
C12	S19	1.819546
C12	H15	1.089068
C12	H14	1.087511
O16	H17	0.965423
S19	H20	1.337228
C21	C23	1.521551
C21	O22	1.212674
C23	C26	1.525176
C23	H25	1.091495
C23	H24	1.089127
C26	C29	1.529549
C26	H27	1.092754
C26	H28	1.091324
C29	C34	1.521850
C29	N31	1.498363
C29	H30	1.091836
N31	H33	1.036737
N31	H38	1.023565
N31	H32	1.019725
C34	O36	1.324949
C34	O35	1.203884
O36	H37	0.968536

Total SCF energy

	Value	Units
Total Energy	-1406.23189378	Eh
Nuclear Repulsion	1867.74892655	Eh
Electronic Energy	-3273.98082033	Eh
One Electron Energy	-5619.60197831	Eh
Two Electron Energy	2345.62115797	Eh
Potential Energy	-2806.88295838	Eh
Kinetic Energy	1400.65106460	Eh
Virial Ratio	2.00398445
Dispersion correction	-0.080517378	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	0.86041	0.52410	1.38451
y	-3.36047	0.60500	-2.75547
z	-0.25519	1.49253	1.23734
μ [Debye]			8.44569

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1406.23189378	Eh
Final Single Point Energy	-1406.31858815
Nuclear Repulsion	1867.74892655	Eh
Zero point vibrational energy	0.3109198	Eh
Dispersion correction	-0.080517378	Eh


Total enthalpy	-1405.98254564	Eh
Final Gibbs free energy	-1406.04852888	Eh

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