/GSH GSH-H_ct_134_OptFreq

Title:	/GSH GSH-H_ct_134_OptFreq
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/302999
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_134_OptFreq
N	-2.310880	-1.777954	-2.030143
H	-3.131044	-1.761514	-1.442841
C	-2.551079	-2.149953	-3.405622
H	-2.319604	-1.329560	-4.088898
C	-4.012914	-2.518664	-3.538100
O	-4.794062	-2.489883	-2.623513
C	-1.103931	-1.387758	-1.605669
C	-0.962765	-1.047333	-0.101660
O	-0.122628	-1.342435	-2.336006
N	-0.024612	0.043667	0.075605
H	-0.555601	-1.947440	0.365852
C	-2.265109	-0.705895	0.623670
H	-0.427430	0.972489	0.040713
H	-2.946835	-1.555824	0.601455
H	-2.033565	-0.500593	1.666707
O	-4.316255	-2.875724	-4.786429
H	-5.257032	-3.097444	-4.818701
H	-1.936157	-3.002437	-3.702103
S	-3.044714	0.765816	-0.112051
H	-3.478061	1.306392	1.030381
C	1.309328	0.000468	0.006154
O	1.955937	1.060856	0.020624
C	1.990123	-1.351430	-0.033007
H	1.846545	-1.816420	0.947183
H	1.484264	-1.978622	-0.762595
C	3.491887	-1.314939	-0.331726
H	3.837534	-2.347115	-0.386151
H	4.036713	-0.849267	0.493258
C	3.919505	-0.620614	-1.635261
H	4.886459	-1.012423	-1.956039
N	4.054910	0.854866	-1.438037
H	3.876465	1.324313	-2.330619
H	3.266261	1.122196	-0.757334
C	2.944049	-0.786109	-2.799984
O	2.565190	0.151244	-3.450005
O	2.607414	-2.052534	-2.985921
H	1.864465	-2.081600	-3.608154
H	4.963543	1.117257	-1.068356

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	1.444999
N1	C7	1.337594
N1	H2	1.008892
C3	C5	1.513427
C3	H4	1.092470
C3	H18	1.092135
C5	O16	1.333354
C5	O6	1.203117
C7	C8	1.548503
C7	O9	1.224092
C8	C12	1.529308
C8	N10	1.449771
C8	H11	1.092951
N10	C21	1.336445
N10	H13	1.013010
C12	S19	1.820715
C12	H14	1.089781
C12	H15	1.087974
O16	H17	0.967090
S19	H20	1.336100
C21	C23	1.514148
C21	O22	1.242069
C23	C26	1.531620
C23	H24	1.094350
C23	H25	1.086997
C26	C29	1.537579
C26	H28	1.092833
C26	H27	1.089872
C29	C34	1.528229
C29	N31	1.494748
C29	H30	1.091519
N31	H33	1.075541
N31	H32	1.024171
N31	H38	1.015444
C34	O36	1.323529
C34	O35	1.201953
O36	H37	0.969532

Total SCF energy

	Value	Units
Total Energy	-1406.25113011	Eh
Nuclear Repulsion	1855.77464481	Eh
Electronic Energy	-3262.02577492	Eh
One Electron Energy	-5596.32710121	Eh
Two Electron Energy	2334.30132629	Eh
Potential Energy	-2806.91013125	Eh
Kinetic Energy	1400.65900114	Eh
Virial Ratio	2.00399250
Dispersion correction	-0.080196829	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	11.18238	-7.88981	3.29257
y	-1.70794	1.54961	-0.15833
z	7.79872	-6.76174	1.03698
μ [Debye]			8.78353

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1406.25113011	Eh
Final Single Point Energy	-1406.33753642
Nuclear Repulsion	1855.77464481	Eh
Zero point vibrational energy	0.30984733	Eh
Dispersion correction	-0.080196829	Eh


Total enthalpy	-1406.00331516	Eh
Final Gibbs free energy	-1406.06879782	Eh

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