/GSH GSH-H_cc_056_OptFreq

Title:	/GSH GSH-H_cc_056_OptFreq
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/303449
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_cc_056_OptFreq
N	-1.401598	-2.987030	-1.648326
H	-1.476443	-3.282607	-2.610375
C	-1.515311	-4.004643	-0.625494
H	-1.787056	-3.574033	0.334745
C	-0.195350	-4.746620	-0.466871
O	0.649730	-4.496798	0.372219
C	-0.986704	-1.685779	-1.498185
C	-0.888511	-1.144340	-0.061435
O	-0.755775	-0.983332	-2.451855
N	-0.003845	-0.010546	0.030759
H	-0.524971	-1.923052	0.604861
C	-2.284399	-0.729917	0.409802
H	-0.390845	0.899313	-0.174536
H	-2.684419	0.035632	-0.256305
H	-2.960901	-1.581932	0.388491
O	-0.038453	-5.681491	-1.389236
H	0.830664	-6.096668	-1.295301
H	-2.288970	-4.716562	-0.912951
S	-2.187502	-0.067687	2.105107
H	-3.397711	-0.473049	2.505502
C	1.364674	-0.019358	0.018717
O	2.004442	1.006497	0.012135
C	2.095895	-1.361830	0.013657
H	1.428010	-2.221575	0.018392
H	2.617349	-1.382965	-0.944818
C	3.138302	-1.429624	1.136497
H	3.539035	-0.427690	1.296707
H	3.979596	-2.065098	0.845912
C	2.600626	-1.932691	2.477333
H	3.363759	-1.826936	3.248803
N	2.271615	-3.404514	2.390251
H	1.572807	-3.614871	1.656336
H	3.111962	-3.941529	2.179939
C	1.368091	-1.152750	2.928270
O	1.422364	-0.001714	3.226841
O	0.263842	-1.917828	2.906179
H	-0.534565	-1.348132	2.998792
H	1.880402	-3.744407	3.268302

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	1.447291
N1	C7	1.374021
N1	H2	1.009210
C3	C5	1.522494
C3	H18	1.089958
C3	H4	1.086890
C5	O16	1.322633
C5	O6	1.216817
C7	C8	1.538522
C7	O9	1.206750
C8	C12	1.530462
C8	N10	1.441049
C8	H11	1.087430
N10	C21	1.368600
N10	H13	1.009831
C12	S19	1.822635
C12	H14	1.090770
C12	H15	1.088135
O16	H17	0.967760
S19	H20	1.337625
C21	C23	1.528706
C21	O22	1.209018
C23	C26	1.533616
C23	H25	1.091346
C23	H24	1.088694
C26	C29	1.529710
C26	H28	1.093637
C26	H27	1.090929
C29	C34	1.526694
C29	N31	1.510660
C29	H30	1.090285
N31	H32	1.034995
N31	H38	1.019582
N31	H33	1.019215
C34	O36	1.343577
C34	O35	1.190367
O36	H37	0.985182

Total SCF energy

	Value	Units
Total Energy	-1406.21372201	Eh
Nuclear Repulsion	1948.40153879	Eh
Electronic Energy	-3354.61526081	Eh
One Electron Energy	-5779.83369866	Eh
Two Electron Energy	2425.21843786	Eh
Potential Energy	-2806.84414059	Eh
Kinetic Energy	1400.63041858	Eh
Virial Ratio	2.00398628
Dispersion correction	-0.084240179	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	2.62748	-1.99816	0.62931
y	-8.94267	3.85706	-5.08561
z	2.06571	-0.38779	1.67792
μ [Debye]			13.70567

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1406.21372201	Eh
Final Single Point Energy	-1406.30327529
Nuclear Repulsion	1948.40153879	Eh
Zero point vibrational energy	0.31101311	Eh
Dispersion correction	-0.084240179	Eh


Total enthalpy	-1405.96812142	Eh
Final Gibbs free energy	-1406.03378881	Eh

Report data

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