/GSH GSH-H_tc_061_OptFreq

Title:	/GSH GSH-H_tc_061_OptFreq
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/302781
Program:	Orca 5.0.2 - RELEASE
Author:	Haack, Alexander
Formula:	C10H18N3O6S
Calculation type:	Geometry optimization
Method:	DFT ( wB97X-D3BJ Grid 0.1 )

JOB |

Atomic coordinates [Å]

38
/GSH GSH-H_tc_061_OptFreq
N	-1.951835	1.364125	-2.434660
H	-1.799199	1.553700	-3.413077
C	-3.206144	0.771156	-2.054604
H	-3.633810	1.255020	-1.173249
C	-3.122054	-0.723961	-1.782399
O	-2.100055	-1.357782	-1.661304
C	-0.876952	1.611030	-1.662115
C	-0.913401	1.226297	-0.172953
O	0.146701	2.086159	-2.137861
N	-0.079085	0.032258	-0.007279
H	-1.914179	0.919971	0.125265
C	-0.511436	2.419612	0.686782
H	-0.559554	-0.832793	-0.198346
H	-0.388369	2.119811	1.725817
H	0.429301	2.834606	0.338450
O	-4.339055	-1.248568	-1.665675
H	-4.260246	-2.191401	-1.465408
H	-3.927355	0.928368	-2.856401
S	-1.744751	3.734110	0.537002
H	-2.653508	3.202965	1.364270
C	1.264055	-0.010685	-0.010932
O	1.991705	0.980682	0.048259
C	1.875568	-1.389418	-0.182211
H	2.376871	-1.652639	0.750864
H	1.113912	-2.143986	-0.374466
C	2.919256	-1.379394	-1.309128
H	3.212610	-2.407261	-1.520512
H	3.817844	-0.857074	-0.975234
C	2.480407	-0.746593	-2.638351
H	3.185050	-1.054105	-3.414008
N	2.501360	0.757202	-2.594052
H	1.623009	1.147494	-2.978695
H	2.517585	1.078382	-1.602172
C	1.101164	-1.158531	-3.157409
O	0.384311	-0.409432	-3.762518
O	0.829782	-2.432767	-2.894460
H	-0.054769	-2.631396	-3.235489
H	3.294469	1.144700	-3.096660

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	1.438522
N1	C7	1.346537
N1	H2	1.008234
C3	C5	1.522019
C3	H4	1.092616
C3	H18	1.089835
C5	O16	1.330387
C5	O6	1.208667
C7	C8	1.538490
C7	O9	1.224723
C8	C12	1.524704
C8	N10	1.466036
C8	H11	1.088268
N10	C21	1.343831
N10	H13	1.007805
C12	S19	1.808703
C12	H14	1.088402
C12	H15	1.085606
O16	H17	0.967084
S19	H20	1.338778
C21	C23	1.517956
C21	O22	1.231173
C23	C26	1.536010
C23	H24	1.091430
C23	H25	1.089245
C26	C29	1.536183
C26	H28	1.091679
C26	H27	1.089610
C29	C34	1.530172
C29	N31	1.504593
C29	H30	1.092121
N31	H33	1.042711
N31	H32	1.035267
N31	H38	1.015771
C34	O36	1.329085
C34	O35	1.200493
O36	H37	0.968599

Total SCF energy

	Value	Units
Total Energy	-1406.24239932	Eh
Nuclear Repulsion	1979.47366298	Eh
Electronic Energy	-3385.71606231	Eh
One Electron Energy	-5842.89864403	Eh
Two Electron Energy	2457.18258173	Eh
Potential Energy	-2806.92138321	Eh
Kinetic Energy	1400.67898389	Eh
Virial Ratio	2.00397194
Dispersion correction	-0.084613171	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	6.87217	-6.03171	0.84046
y	-4.55927	2.35291	-2.20636
z	2.03732	-3.13095	-1.09364
μ [Debye]			6.61377

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1406.24239932	Eh
Final Single Point Energy	-1406.33428901
Nuclear Repulsion	1979.47366298	Eh
Zero point vibrational energy	0.31117284	Eh
Dispersion correction	-0.084613171	Eh


Total enthalpy	-1405.99836032	Eh
Final Gibbs free energy	-1406.0628768	Eh

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