/GSH GSH-H_tc_179_OptFreq

Title:	/GSH GSH-H_tc_179_OptFreq
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/302668
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_179_OptFreq
N	-0.545639	1.477176	2.575655
H	-0.360275	2.102021	3.350008
C	-1.335343	0.320747	2.921650
H	-2.395768	0.446681	2.676878
C	-1.256744	0.102549	4.419558
O	-0.728261	0.854105	5.190295
C	-0.473466	2.072397	1.353360
C	-0.743179	1.223737	0.091141
O	-0.148250	3.229185	1.209217
N	0.047733	-0.010151	0.054969
H	-0.389676	1.872642	-0.710219
C	-2.214952	0.878806	-0.153864
H	-0.429604	-0.895609	0.038021
H	-2.363305	0.667513	-1.213173
H	-2.500095	-0.018840	0.399084
O	-1.873263	-1.034840	4.767721
H	-1.837976	-1.110410	5.730996
H	-0.980592	-0.589892	2.434908
S	-3.367608	2.147930	0.413258
H	-2.716303	3.200461	-0.096894
C	1.380624	0.003533	0.042779
O	2.015260	1.067844	0.047587
C	2.122655	-1.315868	0.059973
H	2.684703	-1.322884	0.998482
H	1.436727	-2.161997	0.108334
C	3.075536	-1.541258	-1.131249
H	2.509723	-1.884495	-1.996544
H	3.745894	-2.359444	-0.861460
C	3.926714	-0.363333	-1.618878
H	4.780603	-0.761987	-2.172625
N	4.453585	0.489018	-0.509714
H	3.564270	0.853591	-0.026425
H	5.069081	-0.012598	0.124506
C	3.267371	0.639131	-2.572222
O	3.683019	1.759339	-2.676919
O	2.269495	0.114704	-3.277253
H	1.957664	0.782356	-3.905883
H	4.938360	1.294445	-0.912389

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	1.442454
N1	C7	1.361434
N1	H2	1.012133
C3	C5	1.515756
C3	H4	1.095570
C3	H18	1.091801
C5	O16	1.339764
C5	O6	1.199236
C7	C8	1.544722
C7	O9	1.210248
C8	C12	1.531379
C8	N10	1.466059
C8	H11	1.090055
N10	C21	1.333017
N10	H13	1.006068
C12	S19	1.805801
C12	H15	1.092166
C12	H14	1.090316
O16	H17	0.966879
S19	H20	1.338759
C21	C23	1.513844
C21	O22	1.239171
C23	C26	1.542009
C23	H24	1.093959
C23	H25	1.090307
C26	C29	1.532904
C26	H28	1.091602
C26	H27	1.089354
C29	C34	1.532492
C29	N31	1.494771
C29	H30	1.093017
N31	H32	1.075808
N31	H38	1.022676
N31	H33	1.016213
C34	O36	1.329605
C34	O35	1.199413
O36	H37	0.968594

Total SCF energy

	Value	Units
Total Energy	-1406.22757818	Eh
Nuclear Repulsion	1835.62788051	Eh
Electronic Energy	-3241.85545869	Eh
One Electron Energy	-5555.32319720	Eh
Two Electron Energy	2313.46773851	Eh
Potential Energy	-2807.70017970	Eh
Kinetic Energy	1401.47260153	Eh
Virial Ratio	2.00339284
Dispersion correction	-0.079243536	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	8.12752	-4.52493	3.60259
y	-11.77718	7.92647	-3.85071
z	-5.67075	3.56780	-2.10295
μ [Debye]			14.42993

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1406.22757818	Eh
Final Single Point Energy	-1406.30681449
Nuclear Repulsion	1835.62788051	Eh
Zero point vibrational energy	0.30974347	Eh
Dispersion correction	-0.079243536	Eh


Total enthalpy	-1405.97446238	Eh
Final Gibbs free energy	-1406.04602669	Eh

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