/GSH GSH-H_tt_017_OptFreq

Title:	/GSH GSH-H_tt_017_OptFreq
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/302461
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_017_OptFreq
N	0.454584	2.558341	1.797501
H	1.214135	2.522363	1.130198
C	0.710924	2.945333	3.158344
H	1.641366	3.514128	3.203264
C	0.870756	1.732764	4.066826
O	1.464522	0.735126	3.711202
C	-0.609031	1.751495	1.564168
C	-0.754984	1.265074	0.114439
O	-1.365600	1.422639	2.468344
N	-0.070957	-0.008672	-0.022077
H	-0.261399	1.987625	-0.539151
C	-2.218310	1.143697	-0.312488
H	-0.645736	-0.840879	-0.009593
H	-2.754443	2.053128	-0.046238
H	-2.255517	1.044735	-1.397808
O	0.389842	1.803462	5.298596
H	-0.133118	2.602126	5.432732
H	-0.097019	3.581246	3.526428
S	-3.103652	-0.302654	0.320502
H	-3.106349	0.075838	1.602585
C	1.279791	-0.093879	0.017369
O	2.002099	0.891307	0.060908
C	1.844640	-1.498119	0.118815
H	1.188296	-2.233289	-0.344618
H	2.803401	-1.505117	-0.397288
C	2.088351	-1.830907	1.598047
H	2.712095	-1.043259	2.028484
H	2.632687	-2.776648	1.677639
C	0.801762	-1.918391	2.433084
H	0.171712	-1.045192	2.263484
N	1.159342	-1.880747	3.890158
H	0.379758	-2.182385	4.473210
H	1.949429	-2.489625	4.098305
C	-0.022630	-3.144744	2.085854
O	-0.557198	-3.281636	1.025794
O	-0.065362	-4.036237	3.092113
H	-0.597977	-4.795186	2.812486
H	1.392516	-0.880841	4.111017

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	1.437834
N1	C7	1.355257
N1	H2	1.011684
C3	C5	1.523552
C3	H18	1.092082
C3	H4	1.091452
C5	O16	1.324211
C5	O6	1.214211
C7	C8	1.536106
C7	O9	1.223960
C8	C12	1.529157
C8	N10	1.452225
C8	H11	1.092193
N10	C21	1.354008
N10	H13	1.011482
C12	S19	1.810093
C12	H15	1.090457
C12	H14	1.088757
O16	H17	0.964025
S19	H20	1.336787
C21	C23	1.516982
C21	O22	1.222381
C23	C26	1.535666
C23	H24	1.089051
C23	H25	1.088868
C26	C29	1.536311
C26	H28	1.094104
C26	H27	1.093033
C29	C34	1.517937
C29	N31	1.500782
C29	H30	1.090048
N31	H38	1.050219
N31	H32	1.019160
N31	H33	1.018968
C34	O36	1.345044
C34	O35	1.195086
O36	H37	0.968439

Total SCF energy

	Value	Units
Total Energy	-1406.24121643	Eh
Nuclear Repulsion	1965.96732848	Eh
Electronic Energy	-3372.20854491	Eh
One Electron Energy	-5815.86826855	Eh
Two Electron Energy	2443.65972363	Eh
Potential Energy	-2806.91372829	Eh
Kinetic Energy	1400.67251186	Eh
Virial Ratio	2.00397574
Dispersion correction	-0.083420690	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	5.63204	-4.30360	1.32843
y	-0.19688	-0.73484	-0.93172
z	1.41255	1.36978	2.78233
μ [Debye]			8.18688

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1406.24121643	Eh
Final Single Point Energy	-1406.33222552
Nuclear Repulsion	1965.96732848	Eh
Zero point vibrational energy	0.31159642	Eh
Dispersion correction	-0.083420690	Eh


Total enthalpy	-1405.99594068	Eh
Final Gibbs free energy	-1406.06061698	Eh

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