/GSH GSH-H_tt_014_OptFreq

Title:	/GSH GSH-H_tt_014_OptFreq
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/302464
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_014_OptFreq
N	0.225403	3.077666	-1.859946
H	0.121982	3.654631	-1.034993
C	1.004931	3.608862	-2.965331
H	0.858409	2.976676	-3.836720
C	2.482830	3.613605	-2.597763
O	3.276497	2.739868	-2.873853
C	0.076280	1.751696	-1.714974
C	-0.674508	1.234328	-0.471913
O	0.461810	0.941344	-2.554908
N	0.054523	0.074974	0.030637
H	-1.608479	0.842207	-0.884810
C	-1.093059	2.244317	0.594942
H	-0.398892	-0.815919	-0.078547
H	-1.787863	2.952690	0.141348
H	-1.631135	1.696669	1.367385
O	2.811086	4.690430	-1.894884
H	3.743135	4.633058	-1.641229
H	0.678674	4.625034	-3.179176
S	0.283902	3.158283	1.359135
H	-0.509791	3.988977	2.046688
C	1.414302	0.086614	-0.015008
O	2.038655	1.134222	-0.046829
C	2.085697	-1.266988	-0.149181
H	1.971055	-1.823376	0.784278
H	1.535151	-1.836738	-0.904349
C	3.573603	-1.203112	-0.506946
H	3.878713	-2.200518	-0.833229
H	4.162511	-0.970449	0.379968
C	3.994313	-0.160570	-1.560426
H	4.063588	0.817419	-1.095415
N	3.063174	-0.012778	-2.718770
H	3.288778	-0.705900	-3.434996
H	2.062589	-0.025976	-2.476841
C	5.334378	-0.552734	-2.162153
O	5.452950	-0.943169	-3.294345
O	6.320241	-0.441026	-1.278556
H	7.145469	-0.731485	-1.692959
H	3.190658	0.933530	-3.115063

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	1.453172
N1	C7	1.342181
N1	H2	1.011994
C3	C5	1.522929
C3	H18	1.088475
C3	H4	1.086484
C5	O16	1.327156
C5	O6	1.212250
C7	C8	1.541607
C7	O9	1.229143
C8	C12	1.527561
C8	N10	1.458816
C8	H11	1.093867
N10	C21	1.360595
N10	H13	1.005583
C12	S19	1.820809
C12	H14	1.091005
C12	H15	1.089088
O16	H17	0.967651
S19	H20	1.338929
C21	C23	1.516909
C21	O22	1.219964
C23	C26	1.531646
C23	H25	1.094529
C23	H24	1.092729
C26	C29	1.540685
C26	H27	1.092873
C26	H28	1.089753
C29	C34	1.520409
C29	N31	1.493527
C29	H30	1.085125
N31	H38	1.033827
N31	H33	1.029502
N31	H32	1.021908
C34	O36	1.328589
C34	O35	1.203477
O36	H37	0.968038

Total SCF energy

	Value	Units
Total Energy	-1406.24939136	Eh
Nuclear Repulsion	1933.81638854	Eh
Electronic Energy	-3340.06577990	Eh
One Electron Energy	-5752.02355689	Eh
Two Electron Energy	2411.95777699	Eh
Potential Energy	-2806.94204001	Eh
Kinetic Energy	1400.69264865	Eh
Virial Ratio	2.00396714
Dispersion correction	-0.083722155	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-5.55777	5.17261	-0.38515
y	-5.37772	4.55191	-0.82581
z	1.80797	-1.84888	-0.04091
μ [Debye]			2.31846

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1406.24939136	Eh
Final Single Point Energy	-1406.33831568
Nuclear Repulsion	1933.81638854	Eh
Zero point vibrational energy	0.31184417	Eh
Dispersion correction	-0.083722155	Eh


Total enthalpy	-1406.00232105	Eh
Final Gibbs free energy	-1406.06736164	Eh

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