/GSH GSH-H_ct_074_OptFreq

Title:	/GSH GSH-H_ct_074_OptFreq
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/303059
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_074_OptFreq
N	-0.467109	-1.846670	2.334156
H	-0.612000	-0.883710	2.585717
C	-0.208385	-2.811838	3.398222
H	0.524649	-3.537992	3.040375
C	-1.480181	-3.540508	3.852367
O	-1.930346	-3.410563	4.952044
C	-0.660183	-2.230391	1.059522
C	-0.972385	-1.107325	0.056155
O	-0.612402	-3.398007	0.700726
N	-0.058125	0.025196	0.184013
H	-1.948401	-0.712360	0.350409
C	-1.104700	-1.673790	-1.365141
H	-0.469770	0.942713	0.097773
H	-0.253740	-2.298655	-1.626199
H	-1.978125	-2.320430	-1.408822
O	-2.053344	-4.322127	2.928128
H	-1.542143	-4.311489	2.102206
H	0.195567	-2.283951	4.257775
S	-1.186654	-0.416982	-2.656236
H	-2.411551	0.054041	-2.393980
C	1.268763	0.037812	-0.017773
O	1.847052	1.128398	-0.147246
C	2.022537	-1.272529	-0.029617
H	2.074271	-1.614999	1.007880
H	1.457158	-2.029335	-0.565910
C	3.450019	-1.202169	-0.585407
H	3.806769	-2.226734	-0.685000
H	4.114843	-0.714961	0.132317
C	3.641345	-0.511920	-1.945432
H	4.538951	-0.903067	-2.429251
N	3.839116	0.963033	-1.754323
H	3.086592	1.247581	-1.044674
H	4.763142	1.165119	-1.379984
C	2.489672	-0.770941	-2.913905
O	1.921953	-1.821221	-2.971283
O	2.228009	0.292086	-3.684185
H	1.478687	0.086684	-4.263493
H	3.709085	1.473124	-2.627187

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	1.459700
N1	C7	1.345069
N1	H2	1.005768
C3	C5	1.534494
C3	H4	1.092105
C3	H18	1.086588
C5	O16	1.339277
C5	O6	1.195334
C7	C8	1.538016
C7	O9	1.222434
C8	C12	1.535732
C8	N10	1.461103
C8	H11	1.093247
N10	C21	1.342203
N10	H13	1.009320
C12	S19	1.803665
C12	H15	1.087622
C12	H14	1.087539
O16	H17	0.971384
S19	H20	1.338288
C21	C23	1.511724
C21	O22	1.241193
C23	C26	1.533479
C23	H24	1.093783
C23	H25	1.086287
C26	C29	1.537113
C26	H28	1.092927
C26	H27	1.089460
C29	C34	1.526887
C29	N31	1.500374
C29	H30	1.092142
N31	H32	1.072782
N31	H38	1.019310
N31	H33	1.017248
C34	O36	1.338591
C34	O35	1.195276
O36	H37	0.969160

Total SCF energy

	Value	Units
Total Energy	-1406.22102585	Eh
Nuclear Repulsion	1895.94017538	Eh
Electronic Energy	-3302.16120123	Eh
One Electron Energy	-5674.38077732	Eh
Two Electron Energy	2372.21957609	Eh
Potential Energy	-2806.85616843	Eh
Kinetic Energy	1400.63514258	Eh
Virial Ratio	2.00398811
Dispersion correction	-0.082660779	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	10.92367	-6.41033	4.51334
y	4.69605	-1.06121	3.63484
z	-2.63961	-0.15585	-2.79546
μ [Debye]			16.35403

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1406.22102585	Eh
Final Single Point Energy	-1406.31218265
Nuclear Repulsion	1895.94017538	Eh
Zero point vibrational energy	0.31050263	Eh
Dispersion correction	-0.082660779	Eh


Total enthalpy	-1405.97664656	Eh
Final Gibbs free energy	-1406.04145243	Eh

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