/GSH GSH-H_tt_312_OptFreq

Title:	/GSH GSH-H_tt_312_OptFreq
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/302177
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_312_OptFreq
N	-0.048045	3.447590	0.952183
H	-0.311132	3.821837	0.047841
C	0.425421	4.424287	1.913611
H	-0.206771	4.436496	2.803230
C	0.384773	5.778344	1.235470
O	0.013748	5.938328	0.102839
C	-0.119522	2.168186	1.195450
C	-0.737621	1.278433	0.123111
O	0.213709	1.756253	2.351617
N	-0.048941	0.013744	-0.000305
H	-0.675899	1.827353	-0.819407
C	-2.207983	1.009023	0.467610
H	-0.566960	-0.806744	0.261589
H	-2.632064	0.412429	-0.339525
H	-2.265981	0.446146	1.400290
O	0.806036	6.741446	2.050332
H	0.763203	7.584686	1.578111
H	1.445063	4.195445	2.228099
S	-3.111316	2.576201	0.599194
H	-4.333777	2.037778	0.562024
C	1.317015	0.006465	-0.038651
O	1.930315	1.053224	-0.106189
C	2.054193	-1.325054	-0.040129
H	2.410872	-1.455699	-1.064734
H	2.941838	-1.164289	0.572715
C	1.325378	-2.604525	0.382767
H	1.922282	-3.454294	0.039336
H	0.357454	-2.683209	-0.125143
C	1.105456	-2.753765	1.894154
H	2.043224	-2.852428	2.436516
N	0.241049	-3.962516	2.135433
H	-0.711656	-3.516774	2.163398
H	0.309544	-4.670084	1.407198
C	0.252511	-1.579786	2.419512
O	-0.976030	-1.768546	2.365683
O	0.896842	-0.555947	2.729693
H	0.377307	0.714159	2.511786
H	0.423253	-4.396846	3.038151

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	1.449983
N1	C7	1.304286
N1	H2	1.013464
C3	C5	1.514925
C3	H4	1.091438
C3	H18	1.091303
C5	O16	1.330048
C5	O6	1.202542
C7	C8	1.524342
C7	O9	1.271792
C8	C12	1.534023
C8	N10	1.445320
C8	H11	1.092457
O9	H37	1.066948
N10	C21	1.366514
N10	H13	1.005054
C12	S19	1.813663
C12	H15	1.090911
C12	H14	1.089604
O16	H17	0.967409
S19	H20	1.336298
C21	C23	1.521965
C21	O22	1.215073
C23	C26	1.532011
C23	H24	1.092750
C23	H25	1.090567
C26	C29	1.534578
C26	H28	1.095920
C26	H27	1.093776
C29	C34	1.543290
C29	N31	1.505488
C29	H30	1.087796
N31	H32	1.052195
N31	H38	1.018205
N31	H33	1.017679
C34	O36	1.248848
C34	O35	1.244123

Total SCF energy

	Value	Units
Total Energy	-1406.22967877	Eh
Nuclear Repulsion	1879.16585607	Eh
Electronic Energy	-3285.39553483	Eh
One Electron Energy	-5643.18942742	Eh
Two Electron Energy	2357.79389258	Eh
Potential Energy	-2806.85143476	Eh
Kinetic Energy	1400.62175599	Eh
Virial Ratio	2.00400388
Dispersion correction	-0.081848307	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	1.59900	-1.48010	0.11891
y	-19.43855	14.52372	-4.91483
z	-1.45739	1.75478	0.29739
μ [Debye]			12.51901

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1406.22967877	Eh
Final Single Point Energy	-1406.31683043
Nuclear Repulsion	1879.16585607	Eh
Zero point vibrational energy	0.30824653	Eh
Dispersion correction	-0.081848307	Eh


Total enthalpy	-1405.98570548	Eh
Final Gibbs free energy	-1406.05111821	Eh

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