/GSH GSH-H_ct_062_OptFreq

Title:	/GSH GSH-H_ct_062_OptFreq
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/303071
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_ct_062_OptFreq
N	-1.037534	-0.503062	-2.813736
H	-1.812214	0.118423	-2.627979
C	-0.427820	-0.591469	-4.125491
H	-0.523994	-1.582950	-4.564442
C	1.060995	-0.281043	-4.015189
O	1.929952	-0.832474	-4.647083
C	-0.601156	-1.377444	-1.862426
C	-0.901450	-1.083974	-0.384754
O	0.173002	-2.271354	-2.152035
N	0.004107	-0.020735	0.037040
H	-0.655488	-2.008658	0.137642
C	-2.345930	-0.740122	-0.026153
H	-0.379867	0.914370	0.070628
H	-3.003449	-1.497136	-0.451585
H	-2.443945	-0.757415	1.058315
O	1.411701	0.667086	-3.137996
H	0.653375	0.979050	-2.627044
H	-0.888774	0.141764	-4.789359
S	-2.831647	0.908501	-0.633211
H	-4.125686	0.823026	-0.312065
C	1.377112	-0.015950	-0.014280
O	1.970297	1.048246	-0.067553
C	2.145330	-1.323209	0.074069
H	2.781047	-1.212764	0.953239
H	1.487777	-2.174742	0.235553
C	3.007891	-1.639640	-1.159079
H	2.342930	-1.909608	-1.978917
H	3.604490	-2.528047	-0.933992
C	3.928811	-0.517230	-1.645454
H	3.420451	0.445109	-1.585240
N	4.275818	-0.749446	-3.087815
H	4.663374	-1.684553	-3.215741
H	3.443450	-0.661090	-3.711333
C	5.259509	-0.389766	-0.920868
O	6.304883	-0.295504	-1.511416
O	5.121975	-0.383946	0.398664
H	5.994511	-0.259512	0.799601
H	5.010210	-0.097555	-3.369233

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	1.449230
N1	C7	1.363804
N1	H2	1.010385
C3	C5	1.524828
C3	H18	1.091252
C3	H4	1.088560
C5	O16	1.338436
C5	O6	1.207664
C7	C8	1.536169
C7	O9	1.217485
C8	C12	1.527531
C8	N10	1.458911
C8	H11	1.090154
N10	C21	1.373972
N10	H13	1.011427
C12	S19	1.822745
C12	H14	1.089217
C12	H15	1.089026
O16	H17	0.966153
S19	H20	1.336031
C21	C23	1.518845
C21	O22	1.219516
C23	C26	1.537789
C23	H24	1.090538
C23	H25	1.087916
C26	C29	1.531162
C26	H28	1.093555
C26	H27	1.089583
C29	C34	1.520536
C29	N31	1.501580
C29	H30	1.090024
N31	H33	1.043752
N31	H38	1.021513
N31	H32	1.020289
C34	O36	1.326693
C34	O35	1.204342
O36	H37	0.968273

Total SCF energy

	Value	Units
Total Energy	-1406.22951715	Eh
Nuclear Repulsion	1929.94478117	Eh
Electronic Energy	-3336.17429832	Eh
One Electron Energy	-5743.16606912	Eh
Two Electron Energy	2406.99177080	Eh
Potential Energy	-2806.88320844	Eh
Kinetic Energy	1400.65369128	Eh
Virial Ratio	2.00398087
Dispersion correction	-0.085012609	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-3.02945	2.74709	-0.28235
y	-5.03815	4.48818	-0.54997
z	0.79204	-1.18192	-0.38987
μ [Debye]			1.85776

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1406.22951715	Eh
Final Single Point Energy	-1406.32096507
Nuclear Repulsion	1929.94478117	Eh
Zero point vibrational energy	0.31115575	Eh
Dispersion correction	-0.085012609	Eh


Total enthalpy	-1405.9850766	Eh
Final Gibbs free energy	-1406.05009804	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License