/GSH GSH-H_cc_260_OptFreq

Title:	/GSH GSH-H_cc_260_OptFreq
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/303247
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_260_OptFreq
N	-0.746709	-3.393244	1.295285
H	-0.408666	-3.777482	2.166927
C	-0.909165	-4.377193	0.251952
H	-1.411041	-5.248420	0.677365
C	0.411243	-4.851899	-0.338141
O	1.498058	-4.443202	-0.025081
C	-0.437514	-2.064381	1.255307
C	-0.949972	-1.114569	0.144290
O	0.120530	-1.542506	2.199283
N	-0.016034	-0.006505	-0.028051
H	-1.813882	-0.670562	0.651937
C	-1.484006	-1.596468	-1.204894
H	-0.410346	0.921022	0.027885
H	-2.289597	-2.313299	-1.057125
H	-1.939359	-0.741846	-1.704854
O	0.195951	-5.807004	-1.246864
H	1.049299	-6.098608	-1.594061
H	-1.548189	-4.041569	-0.557909
S	-0.288850	-2.339396	-2.337625
H	0.265294	-1.200321	-2.767223
C	1.316603	0.006141	-0.031286
O	1.898743	1.114168	-0.042806
C	2.140530	-1.257461	0.007895
H	2.638245	-1.234657	0.981743
H	1.539316	-2.157671	0.005275
C	3.163407	-1.430547	-1.131149
H	2.659842	-1.846861	-2.002432
H	3.885774	-2.180497	-0.804327
C	3.914177	-0.195600	-1.618036
H	4.803008	-0.500050	-2.175965
N	4.345084	0.669972	-0.475804
H	3.381530	0.993263	-0.061249
H	4.896835	0.151891	0.203032
C	3.079462	0.662259	-2.572485
O	2.124923	0.266488	-3.175190
O	3.601292	1.891060	-2.684939
H	3.066711	2.406056	-3.305385
H	4.873714	1.478250	-0.797126

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	1.443292
N1	C7	1.364946
N1	H2	1.010778
C3	C5	1.522180
C3	H4	1.091738
C3	H18	1.084836
C5	O16	1.335797
C5	O6	1.202583
C7	C8	1.548908
C7	O9	1.214437
C8	C12	1.528959
C8	N10	1.459365
C8	H11	1.095987
N10	C21	1.332701
N10	H13	1.009414
C12	S19	1.806494
C12	H15	1.089810
C12	H14	1.088421
O16	H17	0.966324
S19	H20	1.337581
C21	C23	1.509000
C21	O22	1.251696
C23	C26	1.540668
C23	H24	1.093901
C23	H25	1.082517
C26	C29	1.525060
C26	H28	1.091353
C26	H27	1.089050
C29	C34	1.530896
C29	N31	1.496526
C29	H30	1.092701
N31	H32	1.097638
N31	H38	1.017846
N31	H33	1.016688
C34	O36	1.339740
C34	O35	1.196258
O36	H37	0.967446

Total SCF energy

	Value	Units
Total Energy	-1406.22111981	Eh
Nuclear Repulsion	1945.64960403	Eh
Electronic Energy	-3351.87072383	Eh
One Electron Energy	-5775.83857715	Eh
Two Electron Energy	2423.96785332	Eh
Potential Energy	-2806.87263771	Eh
Kinetic Energy	1400.65151790	Eh
Virial Ratio	2.00397644
Dispersion correction	-0.086083553	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	3.35081	-1.15086	2.19994
y	1.37045	-0.05638	1.31408
z	0.65901	-1.16262	-0.50361
μ [Debye]			6.63802

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1406.22111981	Eh
Final Single Point Energy	-1406.31184857
Nuclear Repulsion	1945.64960403	Eh
Zero point vibrational energy	0.31061717	Eh
Dispersion correction	-0.086083553	Eh


Total enthalpy	-1405.9789226	Eh
Final Gibbs free energy	-1406.04400617	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License