/GSH GSH-H_tt_377_OptFreq

Title:	/GSH GSH-H_tt_377_OptFreq
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/302120
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_377_OptFreq
N	0.203129	2.546096	1.815349
H	0.467003	3.137713	1.047544
C	0.661133	2.866271	3.140958
H	0.804615	3.944100	3.231090
C	1.964215	2.191727	3.542524
O	2.726366	1.597175	2.817532
C	-0.219272	1.286607	1.549502
C	-0.705392	1.004876	0.113851
O	-0.266881	0.417440	2.397597
N	-0.017399	-0.185142	-0.355374
H	-0.475028	1.843753	-0.547187
C	-2.215193	0.766987	0.163929
H	-0.564836	-0.999394	-0.582589
H	-2.432966	0.038546	0.946908
H	-2.716941	1.696578	0.429473
O	2.182855	2.373249	4.845450
H	3.023212	1.961038	5.083372
H	-0.090802	2.576089	3.875244
S	-2.916639	0.074549	-1.348924
H	-2.591165	1.084228	-2.165934
C	1.312331	-0.232068	-0.290614
O	1.963441	0.798502	-0.072325
C	1.973269	-1.590851	-0.329765
H	1.904838	-1.956019	0.702225
H	1.379287	-2.288146	-0.922497
C	3.424495	-1.642956	-0.827951
H	3.444259	-1.585068	-1.916251
H	3.825884	-2.621385	-0.558881
C	4.404298	-0.563905	-0.349843
H	5.417075	-0.974558	-0.367474
N	4.142269	-0.088395	1.044419
H	3.226726	0.422303	1.014966
H	4.093612	-0.848143	1.718715
C	4.435136	0.651392	-1.279731
O	4.158959	0.609845	-2.439199
O	4.905251	1.733813	-0.636023
H	4.950661	2.467588	-1.263977
H	4.844163	0.582301	1.352701

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	1.438582
N1	C7	1.354773
N1	H2	1.004572
C3	C5	1.521278
C3	H4	1.091067
C3	H18	1.090315
C5	O16	1.333555
C5	O6	1.208296
C7	C8	1.541681
C7	O9	1.215312
C8	C12	1.529248
C8	N10	1.452463
C8	H11	1.092590
N10	C21	1.332133
N10	H13	1.007135
C12	S19	1.805608
C12	H14	1.091379
C12	H15	1.089222
O16	H17	0.965777
S19	H20	1.338989
C21	C23	1.511510
C21	O22	1.238414
C23	C26	1.535240
C23	H24	1.096829
C23	H25	1.091039
C26	C29	1.533934
C26	H28	1.091254
C26	H27	1.090018
C29	C34	1.530552
C29	N31	1.496240
C29	H30	1.093007
N31	H32	1.048761
N31	H38	1.018590
N31	H33	1.016986
C34	O36	1.344248
C34	O35	1.192630
O36	H37	0.966858

Total SCF energy

	Value	Units
Total Energy	-1406.24641170	Eh
Nuclear Repulsion	1870.43014682	Eh
Electronic Energy	-3276.67655853	Eh
One Electron Energy	-5625.08753242	Eh
Two Electron Energy	2348.41097389	Eh
Potential Energy	-2806.90822100	Eh
Kinetic Energy	1400.66180930	Eh
Virial Ratio	2.00398712
Dispersion correction	-0.079956815	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	3.58676	-0.77397	2.81278
y	-4.03338	3.80333	-0.23005
z	0.70757	-0.05722	0.65035
μ [Debye]			7.36140

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1406.2464117	Eh
Final Single Point Energy	-1406.33268197
Nuclear Repulsion	1870.43014682	Eh
Zero point vibrational energy	0.31014117	Eh
Dispersion correction	-0.079956815	Eh


Total enthalpy	-1405.99679119	Eh
Final Gibbs free energy	-1406.06256861	Eh

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