/GSH GSH-H_ct_158_OptFreq

Title:	/GSH GSH-H_ct_158_OptFreq
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/302976
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_158_OptFreq
N	-1.334736	-2.915365	1.850361
H	-1.973964	-3.256923	1.154376
C	-0.851333	-3.862893	2.824755
H	-0.579827	-3.351626	3.747963
C	0.376015	-4.600367	2.306617
O	0.871124	-4.434999	1.220619
C	-0.549596	-1.850993	1.543580
C	-0.884909	-1.143866	0.214738
O	0.364585	-1.481206	2.249130
N	0.003315	-0.014413	0.014021
H	-1.882367	-0.710153	0.303775
C	-0.914643	-2.143244	-0.959396
H	-0.401208	0.906671	0.087318
H	-0.134457	-2.896080	-0.861955
H	-1.875190	-2.657493	-0.957824
O	0.833555	-5.463810	3.215466
H	1.603640	-5.917272	2.847624
H	-1.630157	-4.587065	3.062859
S	-0.746034	-1.234838	-2.519599
H	-1.128369	-2.244883	-3.309341
C	1.339671	-0.002041	-0.020835
O	1.933485	1.091399	-0.039822
C	2.154517	-1.274158	-0.075165
H	2.798616	-1.243602	0.807110
H	1.554095	-2.168316	0.050336
C	2.978055	-1.438465	-1.365375
H	2.306582	-1.619835	-2.203963
H	3.574772	-2.343099	-1.241005
C	3.920981	-0.290419	-1.772965
H	4.812698	-0.716239	-2.239808
N	4.354085	0.547371	-0.617376
H	3.415332	0.892113	-0.177036
H	4.928671	0.038325	0.047329
C	3.384120	0.716726	-2.792673
O	3.680832	1.880213	-2.750544
O	2.644890	0.144033	-3.734672
H	2.385691	0.821112	-4.375870
H	4.852383	1.367820	-0.966164

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	1.442543
N1	C7	1.357736
N1	H2	1.004823
C3	C5	1.522734
C3	H18	1.089810
C3	H4	1.089689
C5	O16	1.334497
C5	O6	1.204936
C7	C8	1.542169
C7	O9	1.212547
C8	C12	1.542151
C8	N10	1.450825
C8	H11	1.091310
N10	C21	1.336868
N10	H13	1.008666
C12	S19	1.813247
C12	H15	1.089544
C12	H14	1.088553
O16	H17	0.966419
S19	H20	1.337933
C21	C23	1.511690
C21	O22	1.244422
C23	C26	1.539433
C23	H24	1.092797
C23	H25	1.084332
C26	C29	1.540535
C26	H28	1.090826
C26	H27	1.089496
C29	C34	1.530479
C29	N31	1.491595
C29	H30	1.092897
N31	H32	1.092705
N31	H38	1.021318
N31	H33	1.015436
C34	O36	1.327328
C34	O35	1.201464
O36	H37	0.967861

Total SCF energy

	Value	Units
Total Energy	-1406.23921216	Eh
Nuclear Repulsion	1884.39903517	Eh
Electronic Energy	-3290.63824733	Eh
One Electron Energy	-5653.70435263	Eh
Two Electron Energy	2363.06610530	Eh
Potential Energy	-2806.89741223	Eh
Kinetic Energy	1400.65820006	Eh
Virial Ratio	2.00398456
Dispersion correction	-0.082222428	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	2.82157	-1.37249	1.44908
y	-4.51577	3.83177	-0.68400
z	-0.24051	-0.40062	-0.64113
μ [Debye]			4.38689

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1406.23921216	Eh
Final Single Point Energy	-1406.32618946
Nuclear Repulsion	1884.39903517	Eh
Zero point vibrational energy	0.31047934	Eh
Dispersion correction	-0.082222428	Eh


Total enthalpy	-1405.99270032	Eh
Final Gibbs free energy	-1406.05834212	Eh

Report data

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