/GSH GSH-H_ct_266_OptFreq

Title:	/GSH GSH-H_ct_266_OptFreq
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/302875
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_266_OptFreq
N	-1.398217	-1.653045	-2.958538
H	-2.018346	-2.322512	-2.523178
C	-1.279823	-1.587860	-4.396003
H	-1.489597	-0.581773	-4.762260
C	0.109097	-1.980197	-4.877015
O	0.986533	-2.432751	-4.187262
C	-0.679110	-0.837674	-2.185027
C	-0.780886	-1.028074	-0.654218
O	0.059164	0.024220	-2.664323
N	0.038747	-0.038562	0.009213
H	-0.382718	-2.018509	-0.423036
C	-2.224763	-0.950222	-0.129939
H	-0.302854	0.912543	-0.034191
H	-2.185930	-0.714191	0.931810
H	-2.779407	-0.165289	-0.643944
O	0.225677	-1.754095	-6.185378
H	1.113543	-2.013422	-6.466627
H	-2.005321	-2.263944	-4.848403
S	-3.058541	-2.548472	-0.360143
H	-4.303370	-2.079114	-0.491067
C	1.397412	-0.085189	0.082849
O	2.053040	0.945483	0.178019
C	2.099096	-1.430202	0.042603
H	2.990012	-1.309230	0.659864
H	1.488271	-2.210131	0.498201
C	2.500635	-1.883738	-1.368673
H	1.634295	-2.102335	-1.992195
H	3.051563	-2.819460	-1.277323
C	3.416036	-0.917750	-2.123584
H	4.307247	-0.701535	-1.528609
N	2.762077	0.390947	-2.431819
H	1.746537	0.262304	-2.629545
H	2.814948	1.013761	-1.617737
C	3.886108	-1.470426	-3.467387
O	3.845416	-0.823246	-4.481181
O	4.371559	-2.698814	-3.356850
H	4.677809	-2.993632	-4.225915
H	3.202898	0.790768	-3.263233

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	1.443805
N1	C7	1.334265
N1	H2	1.011081
C3	C5	1.521315
C3	H4	1.091036
C3	H18	1.090001
C5	O16	1.332864
C5	O6	1.204350
C7	C8	1.545958
C7	O9	1.231923
C8	C12	1.538087
C8	N10	1.446054
C8	H11	1.092220
N10	C21	1.361458
N10	H13	1.011522
C12	S19	1.817301
C12	H15	1.089932
C12	H14	1.088361
O16	H17	0.966777
S19	H20	1.336801
C21	C23	1.517577
C21	O22	1.225231
C23	C26	1.535783
C23	H24	1.090585
C23	H25	1.090397
C26	C29	1.530027
C26	H28	1.089698
C26	H27	1.089545
C29	C34	1.527162
C29	N31	1.495112
C29	H30	1.093161
N31	H32	1.042577
N31	H33	1.026364
N31	H38	1.022462
C34	O36	1.325450
C34	O35	1.203443
O36	H37	0.967461

Total SCF energy

	Value	Units
Total Energy	-1406.25125839	Eh
Nuclear Repulsion	1950.96777217	Eh
Electronic Energy	-3357.21903056	Eh
One Electron Energy	-5785.17723122	Eh
Two Electron Energy	2427.95820065	Eh
Potential Energy	-2806.93882459	Eh
Kinetic Energy	1400.68756620	Eh
Virial Ratio	2.00397212
Dispersion correction	-0.083361182	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-0.95404	0.97579	0.02175
y	0.62366	-0.86408	-0.24041
z	4.70568	-5.04782	-0.34213
μ [Debye]			1.06430

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1406.25125839	Eh
Final Single Point Energy	-1406.34298525
Nuclear Repulsion	1950.96777217	Eh
Zero point vibrational energy	0.31152321	Eh
Dispersion correction	-0.083361182	Eh


Total enthalpy	-1406.00657548	Eh
Final Gibbs free energy	-1406.07082684	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License