/GSH GSH-H_tt_292_OptFreq

Title:	/GSH GSH-H_tt_292_OptFreq
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/302196
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_tt_292_OptFreq
N	-1.659670	2.298285	-2.296030
H	-2.303769	2.698531	-1.627335
C	-1.511679	2.948751	-3.574133
H	-1.138151	2.243650	-4.315912
C	-0.548183	4.122719	-3.483370
O	-0.013450	4.493515	-2.471740
C	-0.670406	1.542010	-1.799316
C	-0.819815	1.171366	-0.314199
O	0.269564	1.157404	-2.492825
N	-0.003119	0.006713	-0.012733
H	-1.856257	0.871391	-0.149757
C	-0.526348	2.360253	0.623463
H	-0.448558	-0.888530	-0.120029
H	-0.476530	1.970481	1.639685
H	0.433601	2.810371	0.396028
O	-0.377449	4.694829	-4.678992
H	0.211409	5.454010	-4.571385
H	-2.479838	3.311852	-3.919182
S	-1.808515	3.638760	0.617987
H	-1.216364	4.447312	-0.269409
C	1.347213	0.020554	-0.008286
O	2.011495	1.049539	0.016575
C	2.024138	-1.342537	-0.058156
H	2.134202	-1.700075	0.968622
H	1.394922	-2.068695	-0.579385
C	3.409206	-1.249541	-0.694621
H	3.915542	-2.210335	-0.604091
H	4.007849	-0.514973	-0.154573
C	3.425476	-0.891302	-2.186496
H	4.462095	-0.906930	-2.527421
N	2.882445	0.475687	-2.463124
H	1.833972	0.508868	-2.518913
H	3.108972	1.106372	-1.687851
C	2.633165	-1.869253	-3.044322
O	1.699440	-1.546697	-3.725168
O	3.116509	-3.105295	-2.927137
H	2.605347	-3.695550	-3.499030
H	3.234525	0.842881	-3.343918

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	1.441719
N1	C7	1.340642
N1	H2	1.011046
C3	C5	1.521435
C3	H18	1.090061
C3	H4	1.089462
C5	O16	1.336403
C5	O6	1.202840
C7	C8	1.537944
C7	O9	1.229805
C8	C12	1.542331
C8	N10	1.454060
C8	H11	1.091439
N10	C21	1.350410
N10	H13	1.005678
C12	S19	1.810680
C12	H14	1.089546
C12	H15	1.084359
O16	H17	0.966793
S19	H20	1.338608
C21	C23	1.522738
C21	O22	1.225030
C23	C26	1.527138
C23	H25	1.093114
C23	H24	1.092804
C26	C29	1.534370
C26	H28	1.090695
C26	H27	1.089815
C29	C34	1.523158
C29	N31	1.496685
C29	H30	1.091354
N31	H32	1.050480
N31	H33	1.024757
N31	H38	1.017148
C34	O36	1.332349
C34	O35	1.199765
O36	H37	0.967858

Total SCF energy

	Value	Units
Total Energy	-1406.25595187	Eh
Nuclear Repulsion	1878.11285835	Eh
Electronic Energy	-3284.36881022	Eh
One Electron Energy	-5641.01529304	Eh
Two Electron Energy	2356.64648282	Eh
Potential Energy	-2806.93801573	Eh
Kinetic Energy	1400.68206386	Eh
Virial Ratio	2.00397941
Dispersion correction	-0.081530112	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	6.09445	-4.44121	1.65323
y	-6.38342	4.37544	-2.00798
z	2.50880	-3.40515	-0.89635
μ [Debye]			6.99276

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1406.25595187	Eh
Final Single Point Energy	-1406.34282152
Nuclear Repulsion	1878.11285835	Eh
Zero point vibrational energy	0.31116429	Eh
Dispersion correction	-0.081530112	Eh


Total enthalpy	-1406.00736329	Eh
Final Gibbs free energy	-1406.07271371	Eh

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