/GSH GSH-H_ct_155_OptFreq

Title:	/GSH GSH-H_ct_155_OptFreq
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/302979
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_155_OptFreq
N	-1.539274	-1.430237	2.678551
H	-2.170316	-0.648716	2.613514
C	-1.348678	-2.042391	3.980731
H	-2.321589	-2.234385	4.434834
C	-0.597189	-1.102759	4.912746
O	-0.980712	-0.011535	5.207669
C	-0.765851	-1.747346	1.633626
C	-1.041152	-0.989233	0.333613
O	0.099307	-2.627757	1.715678
N	-0.005610	-0.010381	0.017338
H	-1.924037	-0.374086	0.525369
C	-1.476132	-1.910875	-0.817905
H	-0.338094	0.941998	0.004309
H	-2.347515	-2.484074	-0.496844
H	-1.804780	-1.264269	-1.632672
O	0.549940	-1.646653	5.398470
H	0.891980	-1.019068	6.051899
H	-0.827336	-2.985442	3.848749
S	-0.270912	-3.015443	-1.573304
H	-0.201006	-3.899861	-0.573000
C	1.366852	-0.002391	0.018535
O	1.940406	1.072935	0.011186
C	2.189306	-1.278000	-0.019251
H	1.604175	-2.157760	0.215791
H	2.491852	-1.393105	-1.062182
C	3.463024	-1.159875	0.823452
H	4.020434	-0.273478	0.520384
H	4.102414	-2.025475	0.631977
C	3.251821	-1.046429	2.338367
H	4.218944	-1.029931	2.841894
N	2.478256	-2.215942	2.872965
H	1.560740	-2.346401	2.373222
H	3.016100	-3.075279	2.779478
C	2.475489	0.203478	2.722883
O	1.306047	0.170987	3.014001
O	3.247180	1.273752	2.699465
H	2.702419	2.067764	2.798371
H	2.225480	-2.085007	3.855786

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	1.451459
N1	C7	1.338137
N1	H2	1.006588
C3	C5	1.521938
C3	H4	1.090700
C3	H18	1.085616
C5	O16	1.359284
C5	O6	1.193666
C7	C8	1.529889
C7	O9	1.237075
C8	C12	1.537734
C8	N10	1.459633
C8	H11	1.093006
N10	C21	1.372486
N10	H13	1.008832
C12	S19	1.800903
C12	H14	1.091305
C12	H15	1.090850
O16	H17	0.968413
S19	H20	1.337045
C21	C23	1.518235
C21	O22	1.218747
C23	C26	1.531816
C23	H25	1.092011
C23	H24	1.082405
C26	C29	1.533768
C26	H28	1.093044
C26	H27	1.090071
C29	C34	1.520793
C29	N31	1.500653
C29	H30	1.090476
N31	H32	1.052900
N31	H38	1.023219
N31	H33	1.018075
C34	O36	1.319675
C34	O35	1.205570
O36	H37	0.967989

Total SCF energy

	Value	Units
Total Energy	-1406.22407739	Eh
Nuclear Repulsion	1975.84646881	Eh
Electronic Energy	-3382.07054620	Eh
One Electron Energy	-5835.20864397	Eh
Two Electron Energy	2453.13809777	Eh
Potential Energy	-2806.88315251	Eh
Kinetic Energy	1400.65907513	Eh
Virial Ratio	2.00397313
Dispersion correction	-0.084731462	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	2.62331	-1.86111	0.76220
y	-6.15043	4.74215	-1.40828
z	-1.33893	3.14420	1.80527
μ [Debye]			6.13369

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1406.22407739	Eh
Final Single Point Energy	-1406.31448192
Nuclear Repulsion	1975.84646881	Eh
Zero point vibrational energy	0.31150922	Eh
Dispersion correction	-0.084731462	Eh


Total enthalpy	-1405.97932488	Eh
Final Gibbs free energy	-1406.04401769	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License