/GSH GSH-H_cc_113_OptFreq

Title:	/GSH GSH-H_cc_113_OptFreq
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/303392
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_cc_113_OptFreq
N	-1.355784	-1.517474	2.227870
H	-1.808892	-2.175449	2.844699
C	-1.047853	-0.202854	2.744955
H	-1.347971	0.607035	2.085536
C	0.438942	-0.042575	3.046424
O	1.009950	1.015812	3.104454
C	-1.216480	-2.023912	0.948661
C	-0.935025	-1.082742	-0.239720
O	-1.410936	-3.199735	0.751502
N	0.022195	-0.002059	-0.005915
H	-1.884775	-0.563999	-0.400946
C	-0.662890	-1.922511	-1.491244
H	-0.332133	0.932642	-0.148941
H	0.088256	-2.683950	-1.293590
H	-1.580412	-2.438423	-1.760942
O	1.115960	-1.182469	3.244317
H	0.520437	-1.935130	3.113367
H	-1.586598	-0.062208	3.684690
S	-0.145873	-0.814458	-2.829979
H	-0.324933	-1.694368	-3.820313
C	1.377994	-0.010512	-0.021601
O	1.974773	1.064110	-0.060742
C	2.123908	-1.324963	0.040945
H	1.639183	-2.015304	0.733745
H	2.038114	-1.769917	-0.953738
C	3.613226	-1.166329	0.354662
H	4.073271	-0.503431	-0.381838
H	4.090442	-2.140178	0.247974
C	3.967610	-0.678393	1.765619
H	3.423125	-1.259180	2.510107
N	3.610154	0.767849	1.979386
H	3.201394	1.140851	1.093564
H	2.855071	0.878697	2.674167
C	5.450497	-0.930511	2.034014
O	5.956052	-2.000448	1.883007
O	6.096535	0.169424	2.463689
H	7.022882	-0.057868	2.627052
H	4.426779	1.303453	2.270224

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	1.445830
N1	C7	1.382845
N1	H2	1.009315
C3	C5	1.525494
C3	H18	1.092305
C3	H4	1.086657
C5	O16	1.340475
C5	O6	1.203994
C7	C8	1.541839
C7	O9	1.207992
C8	C12	1.531529
C8	N10	1.462467
C8	H11	1.094127
N10	C21	1.355916
N10	H13	1.009787
C12	S19	1.813091
C12	H14	1.087693
C12	H15	1.086623
O16	H17	0.968656
S19	H20	1.336812
C21	C23	1.512640
C21	O22	1.229833
C23	C26	1.530245
C23	H25	1.093041
C23	H24	1.091559
C26	C29	1.534428
C26	H27	1.092478
C26	H28	1.089724
C29	C34	1.527924
C29	N31	1.505021
C29	H30	1.089972
N31	H32	1.044460
N31	H33	1.032065
N31	H38	1.018987
C34	O36	1.346047
C34	O35	1.192960
O36	H37	0.967713

Total SCF energy

	Value	Units
Total Energy	-1406.22572632	Eh
Nuclear Repulsion	1906.77068274	Eh
Electronic Energy	-3312.99640905	Eh
One Electron Energy	-5696.04460987	Eh
Two Electron Energy	2383.04820082	Eh
Potential Energy	-2806.85914831	Eh
Kinetic Energy	1400.63342199	Eh
Virial Ratio	2.00399270
Dispersion correction	-0.084695076	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-1.26381	1.57125	0.30744
y	-0.92922	1.67079	0.74158
z	-0.71209	2.21690	1.50481
μ [Debye]			4.33518

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1406.22572632	Eh
Final Single Point Energy	-1406.31544054
Nuclear Repulsion	1906.77068274	Eh
Zero point vibrational energy	0.31080231	Eh
Dispersion correction	-0.084695076	Eh


Total enthalpy	-1405.98068984	Eh
Final Gibbs free energy	-1406.04571759	Eh

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