/GSH GSH-H_tc_311_OptFreq

Title:	/GSH GSH-H_tc_311_OptFreq
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/302542
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_311_OptFreq
N	-2.800576	-0.179290	-0.667463
H	-3.810240	-0.128572	-0.638195
C	-2.271265	-0.744987	-1.901971
H	-3.108784	-1.112336	-2.500876
C	-1.354733	-1.929255	-1.672215
O	-0.464552	-2.238443	-2.433918
C	-2.298799	0.968743	-0.037360
C	-0.788231	1.231662	0.085333
O	-3.059266	1.739046	0.489230
N	-0.001337	0.014571	-0.061747
H	-0.687588	1.633341	1.097777
C	-0.354985	2.368563	-0.853224
H	-0.420051	-0.828297	0.296520
H	-1.154015	3.107580	-0.866581
H	0.556373	2.816841	-0.473800
O	-1.573481	-2.642976	-0.573565
H	-2.308213	-2.243586	-0.080619
H	-1.740504	-0.018134	-2.511350
S	-0.049479	1.778696	-2.546921
H	0.062285	2.983581	-3.113737
C	1.371932	0.015715	-0.062588
O	2.039357	1.026714	-0.049574
C	2.012839	-1.361215	-0.180156
H	2.335099	-1.670338	0.816985
H	1.289239	-2.103933	-0.522935
C	3.244012	-1.292035	-1.086073
H	3.696305	-2.283081	-1.186114
H	3.992557	-0.643570	-0.634044
C	2.966335	-0.702342	-2.463650
H	2.459011	0.261950	-2.367037
N	2.050977	-1.574092	-3.281141
H	2.421196	-2.521593	-3.357868
H	1.093175	-1.653912	-2.885989
C	4.257544	-0.442003	-3.235275
O	5.264129	-0.058372	-2.727680
O	4.097507	-0.665310	-4.557707
H	4.924521	-0.443307	-5.008838
H	1.976080	-1.206261	-4.229676

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	1.457461
N1	C7	1.402423
N1	H2	1.011361
C3	C5	1.515028
C3	H4	1.093193
C3	H18	1.086906
C5	O16	1.328262
C5	O6	1.211698
C7	C8	1.538179
C7	O9	1.203733
C8	C12	1.536599
C8	N10	1.456758
C8	H11	1.093855
N10	C21	1.373270
N10	H13	1.007027
C12	S19	1.819309
C12	H14	1.088473
C12	H15	1.084200
O16	H17	0.970742
S19	H20	1.336233
C21	C23	1.523325
C21	O22	1.211505
C23	C26	1.530117
C23	H24	1.092565
C23	H25	1.092119
C26	C29	1.523995
C26	H27	1.093960
C26	H28	1.088649
C29	C34	1.526565
C29	N31	1.505364
C29	H30	1.093879
N31	H33	1.039183
N31	H32	1.020151
N31	H38	1.020112
C34	O36	1.350668
C34	O35	1.190814
O36	H37	0.967862

Total SCF energy

	Value	Units
Total Energy	-1406.21625799	Eh
Nuclear Repulsion	1931.66951097	Eh
Electronic Energy	-3337.88576896	Eh
One Electron Energy	-5746.05047754	Eh
Two Electron Energy	2408.16470858	Eh
Potential Energy	-2806.87248969	Eh
Kinetic Energy	1400.65623170	Eh
Virial Ratio	2.00396959
Dispersion correction	-0.084790900	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	0.94318	-0.86712	0.07606
y	-3.49778	1.36816	-2.12963
z	-1.16308	-0.91709	-2.08018
μ [Debye]			7.56936

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1406.21625799	Eh
Final Single Point Energy	-1406.3070506
Nuclear Repulsion	1931.66951097	Eh
Zero point vibrational energy	0.31117371	Eh
Dispersion correction	-0.084790900	Eh


Total enthalpy	-1405.97125544	Eh
Final Gibbs free energy	-1406.03658184	Eh

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