/GSH GSH-H_tc_009_OptFreq

Title:	/GSH GSH-H_tc_009_OptFreq
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/302832
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_009_OptFreq
N	-3.365009	1.489109	0.188654
H	-4.260490	1.023897	0.186149
C	-3.361411	2.927438	-0.015728
H	-3.163161	3.210815	-1.048352
C	-2.372554	3.666149	0.883870
O	-1.668888	4.544808	0.480897
C	-2.334622	0.618609	0.006176
C	-0.899768	1.162872	-0.147436
O	-2.522798	-0.583137	0.002773
N	-0.051225	-0.016324	-0.073229
H	-0.657599	1.829577	0.683836
C	-0.658130	1.929247	-1.454169
H	-0.561778	-0.891830	-0.062262
H	-1.142923	2.901532	-1.426055
H	0.408050	2.120506	-1.530051
O	-2.333429	3.262504	2.165072
H	-2.949092	2.534494	2.310702
H	-4.359550	3.293675	0.233052
S	-1.262441	1.089548	-2.946256
H	-1.009046	-0.166915	-2.558273
C	1.276536	0.011221	-0.036592
O	1.910473	1.082503	-0.013604
C	1.974064	-1.333948	-0.051272
H	2.139099	-1.626463	0.988803
H	1.311223	-2.074873	-0.494117
C	3.328972	-1.344569	-0.783629
H	3.539201	-2.373728	-1.071203
H	4.131340	-1.051228	-0.102082
C	3.449301	-0.471417	-2.043875
H	4.212163	-0.880817	-2.708836
N	3.879220	0.914907	-1.658411
H	3.203392	1.194395	-0.877624
H	4.838158	0.923979	-1.319425
C	2.145867	-0.404913	-2.841183
O	1.424775	-1.352764	-2.957659
O	1.929076	0.806122	-3.360338
H	1.014931	0.851981	-3.712925
H	3.786702	1.563747	-2.438771

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	1.452782
N1	C7	1.361163
N1	H2	1.009116
C3	C5	1.527353
C3	H18	1.091926
C3	H4	1.088999
C5	O16	1.343852
C5	O6	1.195648
C7	C8	1.542279
C7	O9	1.216394
C8	C12	1.534037
C8	N10	1.454660
C8	H11	1.092774
N10	C21	1.328552
N10	H13	1.013556
C12	S19	1.815657
C12	H14	1.086809
C12	H15	1.085854
O16	H17	0.964493
S19	H20	1.339193
C21	C23	1.515335
C21	O22	1.245010
C23	C26	1.540206
C23	H24	1.092958
C23	H25	1.088320
C26	C29	1.537886
C26	H28	1.092863
C26	H27	1.089065
C29	C34	1.529400
C29	N31	1.501768
C29	H30	1.091668
N31	H32	1.069806
N31	H38	1.019075
N31	H33	1.017131
C34	O36	1.335337
C34	O35	1.196646
O36	H37	0.980858

Total SCF energy

	Value	Units
Total Energy	-1406.22593148	Eh
Nuclear Repulsion	1929.87873709	Eh
Electronic Energy	-3336.10466857	Eh
One Electron Energy	-5742.82346495	Eh
Two Electron Energy	2406.71879638	Eh
Potential Energy	-2806.85974617	Eh
Kinetic Energy	1400.63381469	Eh
Virial Ratio	2.00399256
Dispersion correction	-0.085924896	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	10.56772	-7.37580	3.19192
y	-4.03312	3.08115	-0.95197
z	0.74016	-1.14759	-0.40742
μ [Debye]			8.52947

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1406.22593148	Eh
Final Single Point Energy	-1406.31832304
Nuclear Repulsion	1929.87873709	Eh
Zero point vibrational energy	0.31100995	Eh
Dispersion correction	-0.085924896	Eh


Total enthalpy	-1405.98358739	Eh
Final Gibbs free energy	-1406.04797113	Eh

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