/GSH GSH-H_tc_168_OptFreq

Title:	/GSH GSH-H_tc_168_OptFreq
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/302679
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_168_OptFreq
N	-3.059813	1.583414	0.663239
H	-4.012327	1.244099	0.623556
C	-2.812016	2.652180	1.604948
H	-2.153716	2.344137	2.422699
C	-4.132971	3.069426	2.213852
O	-5.194065	2.573931	1.946321
C	-2.161559	0.930959	-0.096335
C	-0.714112	1.430539	-0.116433
O	-2.454326	-0.031834	-0.789640
N	0.109302	0.232911	-0.157274
H	-0.451666	2.006394	0.769449
C	-0.458936	2.273505	-1.374616
H	-0.343007	-0.583964	-0.542116
H	0.593863	2.555401	-1.384669
H	-0.663996	1.670617	-2.258826
O	-3.963121	4.062383	3.094803
H	-4.831270	4.293112	3.451754
H	-2.366751	3.525431	1.123998
S	-1.381993	3.823347	-1.459835
H	-2.564228	3.293983	-1.796425
C	1.404282	0.234126	0.193026
O	2.002768	1.223759	0.588739
C	2.102407	-1.125240	0.106933
H	1.858301	-1.677319	1.019385
H	1.721045	-1.712113	-0.728560
C	3.607281	-0.899881	0.007561
H	3.863603	-0.112468	0.722915
H	3.869152	-0.525624	-0.987406
C	4.428916	-2.148025	0.317729
H	4.159736	-2.564549	1.288720
N	5.888216	-1.747398	0.397733
H	6.213794	-1.436126	-0.520215
H	6.005277	-0.980451	1.062105
C	4.252815	-3.234026	-0.736775
O	3.277138	-3.911533	-0.809116
O	5.310381	-3.285195	-1.571246
H	5.146044	-3.955743	-2.250894
H	6.487158	-2.524196	0.681097

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	1.445849
N1	C7	1.345180
N1	H2	1.011925
C3	C5	1.513202
C3	H4	1.094059
C3	H18	1.091852
C5	O16	1.338240
C5	O6	1.201253
C7	C8	1.531368
C7	O9	1.222029
C8	C12	1.535816
C8	N10	1.453957
C8	H11	1.088703
N10	C21	1.341523
N10	H13	1.009936
C12	S19	1.805909
C12	H14	1.089932
C12	H15	1.089656
O16	H17	0.966609
S19	H20	1.338357
C21	C23	1.530577
C21	O22	1.222353
C23	C26	1.524896
C23	H24	1.094051
C23	H25	1.089911
C26	C29	1.526156
C26	H28	1.094808
C26	H27	1.094281
C29	C34	1.523938
C29	N31	1.515407
C29	H30	1.090309
N31	H32	1.022507
N31	H33	1.021421
N31	H38	1.021000
C34	O36	1.348112
C34	O35	1.190040
O36	H37	0.968794

Total SCF energy

	Value	Units
Total Energy	-1406.22115059	Eh
Nuclear Repulsion	1708.07031600	Eh
Electronic Energy	-3114.29146659	Eh
One Electron Energy	-5302.36569161	Eh
Two Electron Energy	2188.07422502	Eh
Potential Energy	-2807.68201956	Eh
Kinetic Energy	1401.46086897	Eh
Virial Ratio	2.00339666
Dispersion correction	-0.074705547	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	17.35717	-8.56619	8.79098
y	-5.26698	1.63200	-3.63498
z	0.77637	0.00197	0.77835
μ [Debye]			24.26057

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1406.22115059	Eh
Final Single Point Energy	-1406.29585476
Nuclear Repulsion	1708.070316	Eh
Zero point vibrational energy	0.30955123	Eh
Dispersion correction	-0.074705547	Eh


Total enthalpy	-1405.96279245	Eh
Final Gibbs free energy	-1406.036995	Eh

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