/GSH GSH-H_tc_027_OptFreq

Title:	/GSH GSH-H_tc_027_OptFreq
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/302814
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_027_OptFreq
N	-2.905634	1.324820	1.271989
H	-3.724085	0.858887	1.631629
C	-2.407795	2.466189	1.995381
H	-2.103437	3.261769	1.310737
C	-1.225692	2.136190	2.894245
O	-0.515494	1.171313	2.777903
C	-2.262553	0.621382	0.317398
C	-0.977510	1.183829	-0.305539
O	-2.677694	-0.447290	-0.098775
N	-0.120897	0.016509	-0.472692
H	-0.459112	1.888012	0.337407
C	-1.277011	1.825375	-1.665523
H	-0.621818	-0.857410	-0.570389
H	-0.343556	1.996719	-2.199282
H	-1.886846	1.144333	-2.260392
O	-1.046445	3.091032	3.814777
H	-0.276069	2.856994	4.349015
H	-3.211839	2.879226	2.602337
S	-2.199744	3.375144	-1.543054
H	-1.150251	4.161149	-1.275370
C	1.194750	0.047463	-0.358692
O	1.815506	1.123763	-0.225280
C	1.904505	-1.293416	-0.364846
H	1.911919	-1.654567	0.668935
H	1.304914	-2.007995	-0.930407
C	3.326679	-1.278335	-0.938068
H	3.359301	-0.712799	-1.873809
H	3.602963	-2.304632	-1.181584
C	4.411488	-0.749578	0.009489
H	4.335475	-1.245721	0.977856
N	4.286672	0.721356	0.209996
H	4.901312	1.181767	-0.468487
H	3.231990	1.002606	0.048869
C	5.798998	-0.995869	-0.576693
O	6.478597	-0.105897	-1.014585
O	6.121590	-2.282584	-0.558091
H	6.994459	-2.397749	-0.961447
H	4.597771	1.006242	1.134929

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	1.440091
N1	C7	1.348934
N1	H2	1.008115
C3	C5	1.521257
C3	H4	1.092849
C3	H18	1.088798
C5	O16	1.338369
C5	O6	1.203704
C7	C8	1.534840
C7	O9	1.219673
C8	C12	1.533244
C8	N10	1.457519
C8	H11	1.085352
N10	C21	1.320940
N10	H13	1.012028
C12	S19	1.807822
C12	H15	1.090681
C12	H14	1.088851
O16	H17	0.966262
S19	H20	1.338243
C21	C23	1.517151
C21	O22	1.249623
C23	C26	1.533424
C23	H24	1.095075
C23	H25	1.090867
C26	C29	1.534359
C26	H27	1.093849
C26	H28	1.090375
C29	C34	1.526254
C29	N31	1.489775
C29	H30	1.090720
N31	H33	1.103366
N31	H32	1.024744
N31	H38	1.016584
C34	O36	1.326668
C34	O35	1.202354
O36	H37	0.968431

Total SCF energy

	Value	Units
Total Energy	-1406.25270870	Eh
Nuclear Repulsion	1776.53202016	Eh
Electronic Energy	-3182.78472886	Eh
One Electron Energy	-5437.44174849	Eh
Two Electron Energy	2254.65701963	Eh
Potential Energy	-2807.74436849	Eh
Kinetic Energy	1401.49165979	Eh
Virial Ratio	2.00339713
Dispersion correction	-0.077060662	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	6.62841	-2.83371	3.79470
y	-2.69524	1.87996	-0.81528
z	-1.55209	2.31294	0.76085
μ [Debye]			10.05323

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1406.2527087	Eh
Final Single Point Energy	-1406.33497236
Nuclear Repulsion	1776.53202016	Eh
Zero point vibrational energy	0.30938333	Eh
Dispersion correction	-0.077060662	Eh


Total enthalpy	-1405.99833227	Eh
Final Gibbs free energy	-1406.06780008	Eh

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