/GSH GSH-H_tt_101_OptFreq

Title:	/GSH GSH-H_tt_101_OptFreq
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/302378
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_101_OptFreq
N	-0.009931	2.803624	1.682606
H	0.148326	3.442693	0.924179
C	0.210499	3.234003	3.037946
H	0.226693	4.324020	3.078738
C	1.503184	2.729645	3.656143
O	2.417480	2.198472	3.070518
C	-0.219272	1.493140	1.422183
C	-0.590188	1.124980	-0.026803
O	-0.188638	0.641350	2.290720
N	0.150571	-0.069081	-0.382550
H	-0.328249	1.933141	-0.713179
C	-2.096853	0.858373	-0.067768
H	-0.356789	-0.926374	-0.525340
H	-2.356916	0.157260	0.727680
H	-2.631139	1.787586	0.126191
O	1.513327	2.980226	4.962360
H	2.352706	2.682422	5.336880
H	-0.604022	2.896172	3.680596
S	-2.682762	0.092644	-1.593866
H	-2.312071	1.072616	-2.427574
C	1.480032	-0.062027	-0.305739
O	2.093968	1.008219	-0.180308
C	2.199883	-1.387649	-0.234173
H	1.536565	-2.203935	-0.519742
H	3.032561	-1.377799	-0.940827
C	2.684712	-1.616734	1.214872
H	2.804195	-2.686318	1.382445
H	1.923673	-1.267098	1.918010
C	4.028274	-0.975161	1.577784
H	4.281933	-1.259253	2.601909
N	4.012945	0.511159	1.500506
H	3.387294	0.817363	0.696384
H	3.601972	0.959997	2.326281
C	5.187224	-1.434669	0.697471
O	5.984734	-0.671551	0.221496
O	5.211665	-2.756853	0.557482
H	5.988042	-2.999544	0.032552
H	4.962753	0.848220	1.335797

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	1.439014
N1	C7	1.352410
N1	H2	1.004324
C3	C5	1.519072
C3	H18	1.091134
C3	H4	1.090900
C5	O16	1.330074
C5	O6	1.208734
C7	C8	1.540351
C7	O9	1.216898
C8	C12	1.530620
C8	N10	1.449504
C8	H11	1.092176
N10	C21	1.331697
N10	H13	1.006357
C12	S19	1.805161
C12	H14	1.091755
C12	H15	1.089274
O16	H17	0.966183
S19	H20	1.338965
C21	C23	1.510159
C21	O22	1.240192
C23	C26	1.545079
C23	H25	1.092158
C23	H24	1.089891
C26	C29	1.532475
C26	H28	1.093540
C26	H27	1.089205
C29	C34	1.526193
C29	N31	1.488407
C29	H30	1.092650
N31	H32	1.063867
N31	H33	1.025797
N31	H38	1.021212
C34	O36	1.329799
C34	O35	1.202050
O36	H37	0.968097

Total SCF energy

	Value	Units
Total Energy	-1406.26276074	Eh
Nuclear Repulsion	1835.74381615	Eh
Electronic Energy	-3242.00657689	Eh
One Electron Energy	-5555.38894143	Eh
Two Electron Energy	2313.38236454	Eh
Potential Energy	-2806.93886878	Eh
Kinetic Energy	1400.67610804	Eh
Virial Ratio	2.00398854
Dispersion correction	-0.079469054	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	0.03203	1.53224	1.56427
y	-0.97189	0.95498	-0.01691
z	0.81963	-0.18461	0.63502
μ [Debye]			4.29141

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1406.26276074	Eh
Final Single Point Energy	-1406.34910271
Nuclear Repulsion	1835.74381615	Eh
Zero point vibrational energy	0.31040198	Eh
Dispersion correction	-0.079469054	Eh


Total enthalpy	-1406.01173927	Eh
Final Gibbs free energy	-1406.07756031	Eh

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