/GSH GSH-H_tt_047_OptFreq

Title:	/GSH GSH-H_tt_047_OptFreq
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/302431
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_047_OptFreq
N	0.680353	2.125178	-2.126789
H	1.341603	2.249643	-1.372045
C	1.139870	2.290801	-3.499877
H	0.342806	2.730359	-4.102010
C	1.540647	0.936011	-4.079120
O	2.701980	0.607136	-4.256088
C	-0.481956	1.500139	-1.847620
C	-0.781676	1.198442	-0.373527
O	-1.227791	1.082537	-2.733272
N	-0.006911	-0.005910	-0.033389
H	-1.830045	0.905785	-0.361195
C	-0.599271	2.363571	0.595807
H	-0.486183	-0.883105	-0.146635
H	-0.889497	2.029226	1.592231
H	0.430824	2.699828	0.660235
O	0.562471	0.085487	-4.312308
H	-0.291740	0.449972	-3.947883
H	2.006532	2.945745	-3.508466
S	-1.700388	3.735300	0.179636
H	-0.953716	4.251220	-0.802976
C	1.350872	-0.031699	0.005957
O	2.036482	0.974685	0.086658
C	2.004530	-1.379810	-0.272052
H	2.930161	-1.440298	0.299193
H	1.367365	-2.224894	-0.010658
C	2.279023	-1.303131	-1.780302
H	2.760205	-0.342877	-1.966212
H	1.328914	-1.307524	-2.322037
C	3.184555	-2.357458	-2.416407
H	4.185259	-2.325566	-1.986114
N	3.270797	-2.047909	-3.885306
H	2.573836	-2.637658	-4.358265
H	3.066136	-1.032799	-4.098877
C	2.616863	-3.768618	-2.320284
O	2.067290	-4.301638	-3.248170
O	2.784287	-4.290327	-1.112929
H	2.399950	-5.179558	-1.094515
H	4.181756	-2.287694	-4.272069

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	1.457380
N1	C7	1.348915
N1	H2	1.011129
C3	C5	1.526958
C3	H4	1.091369
C3	H18	1.086337
C5	O16	1.317041
C5	O6	1.219906
C7	C8	1.534211
C7	O9	1.230870
C8	C12	1.526567
C8	N10	1.471876
C8	H11	1.088521
N10	C21	1.358598
N10	H13	1.005981
C12	S19	1.807567
C12	H14	1.090357
C12	H15	1.085502
O16	H17	0.997663
S19	H20	1.337617
C21	C23	1.523798
C21	O22	1.220403
C23	C26	1.534941
C23	H25	1.090171
C23	H24	1.089391
C26	C29	1.528471
C26	H28	1.093711
C26	H27	1.090040
C29	C34	1.524102
C29	N31	1.503636
C29	H30	1.089760
N31	H33	1.057330
N31	H32	1.028226
N31	H38	1.018297
C34	O36	1.325865
C34	O35	1.202960
O36	H37	0.968910

Total SCF energy

	Value	Units
Total Energy	-1406.23648608	Eh
Nuclear Repulsion	1895.23642356	Eh
Electronic Energy	-3301.47290964	Eh
One Electron Energy	-5673.50079484	Eh
Two Electron Energy	2372.02788520	Eh
Potential Energy	-2806.87579366	Eh
Kinetic Energy	1400.63930758	Eh
Virial Ratio	2.00399616
Dispersion correction	-0.083061122	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	5.80459	-3.42090	2.38369
y	-2.56668	-0.19284	-2.75952
z	0.27937	-1.16180	-0.88242
μ [Debye]			9.53617

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1406.23648608	Eh
Final Single Point Energy	-1406.32519091
Nuclear Repulsion	1895.23642356	Eh
Zero point vibrational energy	0.31173056	Eh
Dispersion correction	-0.083061122	Eh


Total enthalpy	-1405.99050558	Eh
Final Gibbs free energy	-1406.05501145	Eh

Report data

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