/GSH GSH-H_tc_076_OptFreq

Title:	/GSH GSH-H_tc_076_OptFreq
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/302766
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_076_OptFreq
N	-2.202826	2.380953	-1.661685
H	-2.166664	2.877732	-2.539668
C	-3.462943	1.765059	-1.331246
H	-3.656957	1.783449	-0.255292
C	-3.543167	0.315170	-1.821621
O	-2.599538	-0.265933	-2.290165
C	-0.978266	1.917107	-1.282849
C	-0.891427	1.158043	0.048602
O	0.015986	2.182117	-1.933763
N	-0.009813	0.002596	-0.044555
H	-1.864557	0.745304	0.308828
C	-0.503676	2.150051	1.150521
H	-0.457671	-0.896511	-0.104452
H	0.464335	2.590924	0.931397
H	-1.263360	2.931549	1.183935
O	-4.715614	-0.296563	-1.676287
H	-5.389529	0.279685	-1.298305
H	-4.262267	2.345960	-1.795460
S	-0.465020	1.250876	2.724122
H	-0.233543	2.315630	3.498367
C	1.339269	0.010266	-0.020416
O	2.016106	1.036148	0.003757
C	2.008073	-1.341291	-0.167974
H	2.680625	-1.466788	0.681089
H	1.285688	-2.153990	-0.157473
C	2.833202	-1.384415	-1.468629
H	3.069357	-2.423241	-1.694992
H	3.783819	-0.865718	-1.327375
C	2.148861	-0.785070	-2.704223
H	2.664569	-1.124847	-3.604468
N	2.235253	0.724642	-2.701499
H	1.354311	1.153819	-3.011853
H	2.360073	1.071225	-1.727123
C	0.693510	-1.242261	-2.849394
O	0.303023	-2.284969	-2.409567
O	-0.044272	-0.363448	-3.525996
H	-0.986636	-0.589370	-3.428522
H	3.000984	1.057180	-3.280971

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	1.440975
N1	C7	1.363164
N1	H2	1.009431
C3	C5	1.532671
C3	H4	1.093461
C3	H18	1.091723
C5	O16	1.330403
C5	O6	1.203183
C7	C8	1.535083
C7	O9	1.217562
C8	C12	1.532533
C8	N10	1.456358
C8	H11	1.088601
N10	C21	1.349320
N10	H13	1.006259
C12	S19	1.812796
C12	H15	1.090401
C12	H14	1.086015
O16	H17	0.963895
S19	H20	1.336689
C21	C23	1.515183
C21	O22	1.229279
C23	C26	1.540909
C23	H24	1.090405
C23	H25	1.087396
C26	C29	1.534350
C26	H28	1.092095
C26	H27	1.089114
C29	C34	1.532366
C29	N31	1.512184
C29	H30	1.091716
N31	H33	1.041685
N31	H32	1.027897
N31	H38	1.016225
C34	O36	1.332075
C34	O35	1.197150
O36	H37	0.973957

Total SCF energy

	Value	Units
Total Energy	-1406.22968920	Eh
Nuclear Repulsion	1965.18269850	Eh
Electronic Energy	-3371.41238770	Eh
One Electron Energy	-5814.16939225	Eh
Two Electron Energy	2442.75700455	Eh
Potential Energy	-2806.88790342	Eh
Kinetic Energy	1400.65821423	Eh
Virial Ratio	2.00397775
Dispersion correction	-0.085238232	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	5.73794	-5.83025	-0.09231
y	2.18180	-1.07970	1.10210
z	0.07659	-1.51162	-1.43502
μ [Debye]			4.60510

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1406.2296892	Eh
Final Single Point Energy	-1406.32070226
Nuclear Repulsion	1965.1826985	Eh
Zero point vibrational energy	0.31083225	Eh
Dispersion correction	-0.085238232	Eh


Total enthalpy	-1405.98537916	Eh
Final Gibbs free energy	-1406.05026082	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License