/GSH GSH-H_ct_228_OptFreq

Title:	/GSH GSH-H_ct_228_OptFreq
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/302911
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_228_OptFreq
N	-1.789560	-2.313805	-2.219479
H	-2.667587	-2.318385	-1.732428
C	-1.806075	-2.667213	-3.618581
H	-0.805336	-2.954164	-3.937775
C	-2.275757	-1.505365	-4.480017
O	-2.674524	-0.453813	-4.052414
C	-0.774281	-1.558988	-1.735248
C	-0.916859	-1.058985	-0.282296
O	0.239917	-1.333984	-2.365670
N	0.007499	0.031634	-0.047185
H	-0.663445	-1.901292	0.368087
C	-2.325228	-0.587602	0.095408
H	-0.396274	0.956917	-0.151349
H	-3.046876	-1.396953	-0.008426
H	-2.329324	-0.313038	1.150882
O	-2.203893	-1.810691	-5.776963
H	-2.522295	-1.052739	-6.285900
H	-2.468511	-3.517640	-3.783157
S	-2.867073	0.891854	-0.791688
H	-2.819377	0.379783	-2.033010
C	1.336480	0.004096	-0.032797
O	1.971717	1.078125	0.032305
C	2.102010	-1.300295	0.004339
H	2.587367	-1.329670	0.986027
H	1.438447	-2.159627	-0.036697
C	3.139399	-1.477714	-1.121590
H	2.614657	-1.660751	-2.058188
H	3.717637	-2.372840	-0.886725
C	4.112005	-0.321788	-1.390089
H	5.050771	-0.725202	-1.777125
N	4.414942	0.462721	-0.153844
H	3.425042	0.850621	0.132789
H	4.822413	-0.116964	0.574443
C	3.608731	0.640039	-2.471391
O	2.926580	0.305925	-3.389122
O	4.109081	1.876169	-2.288308
H	3.797491	2.444128	-3.006345
H	5.039842	1.239947	-0.357152

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	1.443141
N1	C7	1.354629
N1	H2	1.004077
C3	C5	1.520712
C3	H18	1.090474
C3	H4	1.088900
C5	O16	1.334338
C5	O6	1.203171
C7	C8	1.543179
C7	O9	1.215177
C8	C12	1.532438
C8	N10	1.448849
C8	H11	1.093937
N10	C21	1.329344
N10	H13	1.014905
C12	S19	1.808128
C12	H15	1.090609
C12	H14	1.089315
O16	H17	0.966896
S19	H20	1.343641
C21	C23	1.512895
C21	O22	1.249521
C23	C26	1.541223
C23	H24	1.095512
C23	H25	1.086486
C26	C29	1.534346
C26	H28	1.091225
C26	H27	1.089070
C29	C34	1.532191
C29	N31	1.495168
C29	H30	1.092621
N31	H32	1.101148
N31	H38	1.017799
N31	H33	1.016105
C34	O36	1.346063
C34	O35	1.191299
O36	H37	0.967080

Total SCF energy

	Value	Units
Total Energy	-1406.24351951	Eh
Nuclear Repulsion	1867.95647034	Eh
Electronic Energy	-3274.19998985	Eh
One Electron Energy	-5621.28539445	Eh
Two Electron Energy	2347.08540460	Eh
Potential Energy	-2806.89524689	Eh
Kinetic Energy	1400.65172738	Eh
Virial Ratio	2.00399228
Dispersion correction	-0.081096331	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	8.28918	-5.04677	3.24241
y	-7.49322	6.45601	-1.03721
z	8.48128	-6.54866	1.93262
μ [Debye]			9.95010

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1406.24351951	Eh
Final Single Point Energy	-1406.32952746
Nuclear Repulsion	1867.95647034	Eh
Zero point vibrational energy	0.31020637	Eh
Dispersion correction	-0.081096331	Eh


Total enthalpy	-1405.9965233	Eh
Final Gibbs free energy	-1406.06192516	Eh

Report data

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