/GSH GSH-H_ct_112_OptFreq

Title:	/GSH GSH-H_ct_112_OptFreq
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/303021
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_ct_112_OptFreq
N	-2.118980	-1.779883	-2.332542
H	-2.996664	-1.653126	-1.851517
C	-2.224100	-2.219800	-3.703763
H	-1.880079	-1.452079	-4.401271
C	-3.676476	-2.534799	-3.987060
O	-4.558853	-2.413802	-3.179091
C	-0.937901	-1.479558	-1.778279
C	-0.934182	-1.072643	-0.285751
O	0.118887	-1.570994	-2.393274
N	-0.011414	0.015635	-0.043391
H	-0.589001	-1.961786	0.248919
C	-2.297144	-0.711650	0.306817
H	-0.411058	0.943922	-0.079232
H	-2.979071	-1.558855	0.235815
H	-2.157115	-0.486611	1.361982
O	-3.848905	-2.958717	-5.241333
H	-4.789854	-3.140208	-5.370922
H	-1.618720	-3.110968	-3.881662
S	-3.000642	0.751683	-0.518727
H	-3.633739	1.247974	0.548007
C	1.342205	-0.012052	-0.038250
O	2.002188	1.013624	0.011130
C	2.049888	-1.356760	-0.061514
H	2.288792	-1.610364	0.974747
H	1.430603	-2.147004	-0.474396
C	3.358531	-1.256680	-0.839499
H	3.858739	-2.228554	-0.772277
H	4.006892	-0.505998	-0.383603
C	3.176013	-0.923580	-2.329147
H	2.355420	-1.481659	-2.777583
N	4.472006	-1.272436	-3.029859
H	5.095731	-0.463815	-2.876535
H	4.890646	-2.122770	-2.657285
C	3.058539	0.581174	-2.607449
O	4.060740	1.249854	-2.683663
O	1.828340	0.997883	-2.812780
H	1.835508	1.965084	-2.868507
H	4.346991	-1.378791	-4.036280

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	1.443892
N1	C7	1.338787
N1	H2	1.008852
C3	C5	1.512904
C3	H4	1.092824
C3	H18	1.091931
C5	O16	1.335155
C5	O6	1.202515
C7	C8	1.547008
C7	O9	1.226124
C8	C12	1.529418
C8	N10	1.447269
C8	H11	1.093434
N10	C21	1.353912
N10	H13	1.011295
C12	S19	1.821476
C12	H14	1.089872
C12	H15	1.087945
O16	H17	0.967015
S19	H20	1.336053
C21	C23	1.519736
C21	O22	1.220667
C23	C26	1.525721
C23	H24	1.093264
C23	H25	1.085574
C26	C29	1.537309
C26	H27	1.095110
C26	H28	1.091667
C29	C34	1.534776
C29	N31	1.514033
C29	H30	1.088999
N31	H32	1.032671
N31	H38	1.019717
N31	H33	1.018400
C34	O36	1.314989
C34	O35	1.207207
O36	H37	0.968832

Total SCF energy

	Value	Units
Total Energy	-1406.22459268	Eh
Nuclear Repulsion	1850.70419387	Eh
Electronic Energy	-3256.92878655	Eh
One Electron Energy	-5587.03948429	Eh
Two Electron Energy	2330.11069773	Eh
Potential Energy	-2806.86986719	Eh
Kinetic Energy	1400.64527451	Eh
Virial Ratio	2.00398339
Dispersion correction	-0.079432907	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	9.99769	-6.46166	3.53603
y	-7.24320	5.12718	-2.11602
z	3.64485	-4.90054	-1.25569
μ [Debye]			10.94975

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1406.22459268	Eh
Final Single Point Energy	-1406.3094464
Nuclear Repulsion	1850.70419387	Eh
Zero point vibrational energy	0.31036841	Eh
Dispersion correction	-0.079432907	Eh


Total enthalpy	-1405.97424588	Eh
Final Gibbs free energy	-1406.0406824	Eh

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