/GSH GSH-H_tc_190_OptFreq

Title:	/GSH GSH-H_tc_190_OptFreq
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/302657
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_190_OptFreq
N	0.158873	1.953640	-2.378164
H	0.534876	2.708274	-2.929155
C	0.191412	0.630327	-2.955903
H	0.444734	0.745034	-4.010777
C	-1.137530	-0.111472	-2.906141
O	-1.301415	-1.174471	-2.353479
C	-0.129908	2.329828	-1.098547
C	-0.769219	1.288025	-0.159584
O	-0.006913	3.482360	-0.744196
N	-0.011257	0.051944	0.003513
H	-1.703670	0.995820	-0.650078
C	-1.204580	1.931841	1.157363
H	-0.490592	-0.776280	-0.308992
H	-1.830401	2.792743	0.931121
H	-1.797067	1.211952	1.723260
O	-2.105322	0.538132	-3.552069
H	-2.913038	0.007866	-3.510525
H	0.947633	-0.010163	-2.504186
S	0.089506	2.472883	2.299555
H	0.864228	3.095025	1.403498
C	1.354129	0.011218	-0.004825
O	2.045145	1.004691	-0.043969
C	1.985037	-1.382466	0.008610
H	2.099132	-1.685961	-1.035580
H	2.991439	-1.249378	0.405337
C	1.249729	-2.511212	0.740270
H	1.713723	-3.459388	0.453477
H	0.203743	-2.565494	0.423451
C	1.294370	-2.417782	2.271703
H	2.306411	-2.547953	2.651298
N	0.401853	-3.484499	2.852909
H	-0.501408	-2.993413	3.010483
H	0.278170	-4.280543	2.229158
C	0.679414	-1.109555	2.776175
O	-0.492281	-1.091126	3.092626
O	1.533632	-0.136248	2.758565
H	1.074409	0.770374	2.742915
H	0.736549	-3.823127	3.754437

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	1.444299
N1	C7	1.364673
N1	H2	1.007195
C3	C5	1.522770
C3	H4	1.090912
C3	H18	1.089103
C5	O16	1.332603
C5	O6	1.209240
C7	C8	1.541338
C7	O9	1.212032
C8	C12	1.529179
C8	N10	1.459110
C8	H11	1.095065
N10	C21	1.366019
N10	H13	1.006666
C12	S19	1.808864
C12	H15	1.090651
C12	H14	1.088113
O16	H17	0.967116
S19	H20	1.337973
C21	C23	1.529896
C21	O22	1.210795
C23	C26	1.532994
C23	H24	1.093371
C23	H25	1.089931
C26	C29	1.534930
C26	H28	1.094261
C26	H27	1.093882
C29	C34	1.531052
C29	N31	1.507406
C29	H30	1.088698
N31	H32	1.040132
N31	H38	1.019531
N31	H33	1.018847
C34	O36	1.295116
C34	O35	1.213816
O36	H37	1.016412

Total SCF energy

	Value	Units
Total Energy	-1406.20756557	Eh
Nuclear Repulsion	1958.13337751	Eh
Electronic Energy	-3364.34094309	Eh
One Electron Energy	-5801.00687325	Eh
Two Electron Energy	2436.66593016	Eh
Potential Energy	-2806.83775886	Eh
Kinetic Energy	1400.63019329	Eh
Virial Ratio	2.00398204
Dispersion correction	-0.086368183	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	1.75819	-1.79875	-0.04056
y	-14.45281	8.40727	-6.04554
z	0.57211	0.83114	1.40325
μ [Debye]			15.77540

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1406.20756557	Eh
Final Single Point Energy	-1406.29993754
Nuclear Repulsion	1958.13337751	Eh
Zero point vibrational energy	0.31035395	Eh
Dispersion correction	-0.086368183	Eh


Total enthalpy	-1405.96603043	Eh
Final Gibbs free energy	-1406.03057262	Eh

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