/GSH GSH-H_cc_174_OptFreq

Title:	/GSH GSH-H_cc_174_OptFreq
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/303333
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_cc_174_OptFreq
N	-2.967142	-1.502663	-1.164482
H	-3.866634	-1.197892	-1.514046
C	-2.567768	-2.840104	-1.531840
H	-1.707526	-2.849861	-2.208988
C	-3.718993	-3.507622	-2.254817
O	-4.777584	-2.988324	-2.475921
C	-2.273838	-0.600817	-0.440943
C	-0.925144	-1.015501	0.168230
O	-2.679438	0.526004	-0.222725
N	-0.021493	0.093603	-0.079862
H	-0.539330	-1.923601	-0.292720
C	-1.117543	-1.238809	1.675453
H	-0.457091	1.007350	-0.094102
H	-0.149170	-1.415278	2.145401
H	-1.539487	-0.338266	2.119776
O	-3.395628	-4.755914	-2.618613
H	-4.158707	-5.137967	-3.073104
H	-2.322924	-3.448094	-0.657818
S	-2.131691	-2.676630	2.088714
H	-3.320466	-2.124034	1.820145
C	1.326654	0.071280	-0.125157
O	2.000027	1.081947	-0.223800
C	2.008209	-1.300934	-0.066297
H	1.779117	-1.783895	0.887623
H	1.609488	-1.947770	-0.848542
C	3.510448	-1.094804	-0.225851
H	3.801527	-0.261450	0.418777
H	3.738777	-0.788861	-1.250566
C	4.358970	-2.311054	0.145272
H	4.155908	-2.642652	1.163526
N	5.816064	-1.923452	0.047243
H	6.139264	-2.251739	-0.878645
H	5.938329	-0.913534	0.126420
C	4.219770	-3.474531	-0.833865
O	5.061591	-3.694856	-1.667354
O	3.101339	-4.154877	-0.657971
H	3.055175	-4.870969	-1.309932
H	6.392184	-2.379260	0.754625

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	1.443329
N1	C7	1.348149
N1	H2	1.012011
C3	C5	1.514462
C3	H4	1.094825
C3	H18	1.092481
C5	O16	1.339830
C5	O6	1.199655
C7	C8	1.536890
C7	O9	1.217315
C8	C12	1.535775
C8	N10	1.451980
C8	H11	1.089024
N10	C21	1.349092
N10	H13	1.012365
C12	S19	1.807377
C12	H14	1.090751
C12	H15	1.089237
O16	H17	0.966859
S19	H20	1.338162
C21	C23	1.533282
C21	O22	1.218445
C23	C26	1.524687
C23	H24	1.093480
C23	H25	1.090542
C26	C29	1.528720
C26	H28	1.093515
C26	H27	1.093047
C29	C34	1.527012
C29	N31	1.510949
C29	H30	1.089969
N31	H32	1.034166
N31	H33	1.020369
N31	H38	1.019836
C34	O36	1.320870
C34	O35	1.204952
O36	H37	0.969522

Total SCF energy

	Value	Units
Total Energy	-1406.21180860	Eh
Nuclear Repulsion	1733.09069609	Eh
Electronic Energy	-3139.30250469	Eh
One Electron Energy	-5351.29601524	Eh
Two Electron Energy	2211.99351054	Eh
Potential Energy	-2806.81316633	Eh
Kinetic Energy	1400.60135773	Eh
Virial Ratio	2.00400574
Dispersion correction	-0.075674900	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	15.44269	-7.83448	7.60820
y	-0.23844	-2.30090	-2.53934
z	3.90880	-3.35315	0.55566
μ [Debye]			20.43608

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1406.2118086	Eh
Final Single Point Energy	-1406.29234621
Nuclear Repulsion	1733.09069609	Eh
Zero point vibrational energy	0.30935192	Eh
Dispersion correction	-0.075674900	Eh


Total enthalpy	-1405.95745041	Eh
Final Gibbs free energy	-1406.02536768	Eh

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