/GSH GSH-H_tc_321_OptFreq

Title:	/GSH GSH-H_tc_321_OptFreq
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/302532
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_321_OptFreq
N	-0.383856	1.439505	2.603630
H	-0.336908	2.135128	3.334081
C	-0.771131	0.122330	3.037158
H	-1.452447	0.178034	3.890514
C	0.384310	-0.764417	3.450485
O	1.565107	-0.529189	3.311065
C	-0.689937	2.043459	1.402774
C	-0.750171	1.243681	0.087587
O	-0.845029	3.240163	1.336391
N	0.007452	0.007157	0.078039
H	-0.265544	1.932091	-0.606060
C	-2.182789	1.046899	-0.416499
H	-0.494046	-0.867168	0.082151
H	-2.731299	1.970718	-0.239604
H	-2.173554	0.872364	-1.490321
O	-0.065432	-1.892713	3.993718
H	0.684329	-2.432159	4.278707
H	-1.331131	-0.407175	2.265974
S	-3.102055	-0.308782	0.370592
H	-3.030043	-1.182971	-0.638218
C	1.348736	0.032152	0.082884
O	1.962204	1.101466	0.086341
C	2.063267	-1.309057	0.079034
H	1.682547	-1.922577	0.899511
H	1.791736	-1.824392	-0.845959
C	3.586458	-1.188868	0.145773
H	3.934019	-0.470017	-0.599792
H	4.023839	-2.153510	-0.110146
C	4.144399	-0.806712	1.520818
H	3.785450	-1.507385	2.276331
N	3.740069	0.567739	1.947209
H	4.584443	1.083828	2.216171
H	3.232399	1.033248	1.158482
C	5.670452	-0.826625	1.551074
O	6.323707	0.129245	1.877376
O	6.159050	-2.008268	1.196207
H	7.125636	-1.975363	1.242473
H	3.063863	0.514572	2.714715

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	1.439749
N1	C7	1.378587
N1	H2	1.009779
C3	C5	1.514002
C3	H4	1.093394
C3	H18	1.090275
C5	O16	1.330572
C5	O6	1.212044
C7	C8	1.540451
C7	O9	1.208537
C8	C12	1.531411
C8	N10	1.450198
C8	H11	1.090834
N10	C21	1.341526
N10	H13	1.007949
C12	S19	1.817260
C12	H14	1.088851
C12	H15	1.087953
O16	H17	0.966624
S19	H20	1.336821
C21	C23	1.519675
C21	O22	1.232797
C23	C26	1.529382
C23	H25	1.093120
C23	H24	1.092949
C26	C29	1.532348
C26	H27	1.092434
C26	H28	1.089647
C29	C34	1.526483
C29	N31	1.494793
C29	H30	1.091140
N31	H33	1.047147
N31	H32	1.025503
N31	H38	1.024279
C34	O36	1.327004
C34	O35	1.202873
O36	H37	0.968252

Total SCF energy

	Value	Units
Total Energy	-1406.24816171	Eh
Nuclear Repulsion	1875.34760531	Eh
Electronic Energy	-3281.59576702	Eh
One Electron Energy	-5634.07185331	Eh
Two Electron Energy	2352.47608629	Eh
Potential Energy	-2806.91710796	Eh
Kinetic Energy	1400.66894625	Eh
Virial Ratio	2.00398325
Dispersion correction	-0.081254516	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	0.96140	0.66507	1.62647
y	-5.18751	2.53040	-2.65711
z	-4.14574	4.40492	0.25918
μ [Debye]			7.94604

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1406.24816171	Eh
Final Single Point Energy	-1406.33438477
Nuclear Repulsion	1875.34760531	Eh
Zero point vibrational energy	0.31055256	Eh
Dispersion correction	-0.081254516	Eh


Total enthalpy	-1405.99965	Eh
Final Gibbs free energy	-1406.06542841	Eh

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