/GSH GSH-H_ct_067_OptFreq

Title:	/GSH GSH-H_ct_067_OptFreq
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/303066
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_067_OptFreq
N	-1.566017	-1.097704	-2.448343
H	-2.221195	-0.375095	-2.216562
C	-1.580548	-1.670172	-3.771978
H	-1.841878	-2.728537	-3.739326
C	-0.237081	-1.533490	-4.465463
O	0.577308	-0.672244	-4.222283
C	-0.797104	-1.682142	-1.501444
C	-0.829184	-1.104303	-0.076497
O	-0.052585	-2.607716	-1.768636
N	0.030023	0.074267	0.022862
H	-0.414840	-1.895130	0.548007
C	-2.222454	-0.759042	0.441376
H	-0.401685	0.984748	-0.044288
H	-2.154781	-0.421553	1.475334
H	-2.663129	0.064993	-0.126930
O	-0.086351	-2.446256	-5.413110
H	0.769302	-2.316014	-5.844452
H	-2.322331	-1.153834	-4.383236
S	-3.383321	-2.134000	0.295242
H	-2.825588	-2.908698	1.232883
C	1.369399	0.108088	0.106493
O	1.944536	1.206403	0.141950
C	2.113655	-1.207959	0.174783
H	1.829655	-1.692346	1.114070
H	1.749488	-1.870224	-0.613297
C	3.641661	-1.108780	0.129708
H	4.031236	-2.124850	0.187178
H	4.024841	-0.572823	1.001920
C	4.234472	-0.474592	-1.140883
H	5.260536	-0.810559	-1.283520
N	4.243616	1.021142	-1.003830
H	4.272112	1.481497	-1.911384
H	3.324564	1.276069	-0.506882
C	3.423974	-0.898852	-2.363299
O	3.441428	-2.024950	-2.766175
O	2.689190	0.104788	-2.836013
H	2.027698	-0.221403	-3.491744
H	5.032217	1.332509	-0.442401

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	1.442200
N1	C7	1.352558
N1	H2	1.002569
C3	C5	1.518060
C3	H18	1.091093
C3	H4	1.090640
C5	O16	1.324347
C5	O6	1.210004
C7	C8	1.537986
C7	O9	1.217533
C8	C12	1.525975
C8	N10	1.461895
C8	H11	1.089538
N10	C21	1.342411
N10	H13	1.009879
C12	S19	1.805402
C12	H15	1.093709
C12	H14	1.089747
O16	H17	0.967037
S19	H20	1.338056
C21	C23	1.513460
C21	O22	1.240297
C23	C26	1.531885
C23	H24	1.094325
C23	H25	1.091917
C26	C29	1.538837
C26	H28	1.093083
C26	H27	1.089711
C29	C34	1.526828
C29	N31	1.502028
C29	H30	1.089048
N31	H33	1.075454
N31	H32	1.018034
N31	H38	1.016879
C34	O36	1.330661
C34	O35	1.196123
O36	H37	0.986892

Total SCF energy

	Value	Units
Total Energy	-1406.24229530	Eh
Nuclear Repulsion	1946.60275255	Eh
Electronic Energy	-3352.84504785	Eh
One Electron Energy	-5777.41690591	Eh
Two Electron Energy	2424.57185806	Eh
Potential Energy	-2806.88326397	Eh
Kinetic Energy	1400.64096867	Eh
Virial Ratio	2.00399912
Dispersion correction	-0.081319628	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	6.02816	-3.91750	2.11066
y	3.91300	-1.68889	2.22411
z	8.11693	-7.19148	0.92545
μ [Debye]			8.14090

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1406.2422953	Eh
Final Single Point Energy	-1406.33441456
Nuclear Repulsion	1946.60275255	Eh
Zero point vibrational energy	0.30970841	Eh
Dispersion correction	-0.081319628	Eh


Total enthalpy	-1405.99920316	Eh
Final Gibbs free energy	-1406.06322692	Eh

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