/GSH GSH-H_cc_341_OptFreq

Title:	/GSH GSH-H_cc_341_OptFreq
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/303170
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_341_OptFreq
N	-1.694117	-1.700362	2.467321
H	-1.587328	-2.393787	3.191397
C	-2.798766	-0.766227	2.576026
H	-3.116906	-0.747058	3.617948
C	-3.985832	-1.156013	1.704439
O	-4.333630	-0.538466	0.731647
C	-0.833107	-1.848363	1.433723
C	-0.975869	-0.906456	0.222390
O	0.055857	-2.681384	1.457867
N	0.053088	0.145695	0.265063
H	-1.916944	-0.362959	0.269642
C	-0.995645	-1.718172	-1.071692
H	-0.281327	1.075272	0.473262
H	-0.989788	-1.050309	-1.932555
H	-0.133706	-2.377231	-1.133592
O	-4.574282	-2.270604	2.143330
H	-5.293124	-2.497991	1.538005
H	-2.495365	0.242469	2.301154
S	-2.424431	-2.821805	-1.129477
H	-3.351354	-1.870520	-1.296379
C	1.379274	0.114576	0.091449
O	2.004351	1.188127	0.230120
C	2.074087	-1.165489	-0.302954
H	1.536575	-2.003053	0.137875
H	1.981573	-1.260906	-1.388253
C	3.543977	-1.290067	0.114670
H	3.839145	-2.320431	-0.082494
H	3.645094	-1.144048	1.193641
C	4.575056	-0.406555	-0.594237
H	5.575582	-0.786655	-0.372524
N	4.505503	1.005691	-0.108110
H	3.430990	1.216370	0.035598
H	4.979024	1.106560	0.785930
C	4.447191	-0.461580	-2.114007
O	4.123017	-1.445403	-2.707459
O	4.784560	0.706368	-2.689530
H	4.737938	0.605669	-3.650994
H	4.922689	1.649284	-0.778025

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	1.450750
N1	C7	1.353354
N1	H2	1.008230
C3	C5	1.523392
C3	H4	1.089579
C3	H18	1.088611
C5	O16	1.334620
C5	O6	1.203600
C7	C8	1.541070
C7	O9	1.218509
C8	C12	1.527718
C8	N10	1.472276
C8	H11	1.087770
N10	C21	1.337864
N10	H13	1.009601
C12	S19	1.806315
C12	H14	1.089569
C12	H15	1.086798
O16	H17	0.966880
S19	H20	1.338651
C21	C23	1.508935
C21	O22	1.249985
C23	C26	1.533136
C23	H25	1.093406
C23	H24	1.088468
C26	C29	1.531753
C26	H28	1.093492
C26	H27	1.089793
C29	C34	1.526132
C29	N31	1.495191
C29	H30	1.093016
N31	H32	1.104362
N31	H38	1.018353
N31	H33	1.016712
C34	O36	1.345045
C34	O35	1.193810
O36	H37	0.967847

Total SCF energy

	Value	Units
Total Energy	-1406.22218240	Eh
Nuclear Repulsion	1854.86781676	Eh
Electronic Energy	-3261.08999916	Eh
One Electron Energy	-5594.99140968	Eh
Two Electron Energy	2333.90141052	Eh
Potential Energy	-2807.69166993	Eh
Kinetic Energy	1401.46948752	Eh
Virial Ratio	2.00339122
Dispersion correction	-0.079912233	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	9.78983	-6.11611	3.67372
y	4.78453	-2.25269	2.53184
z	1.94608	-1.45021	0.49587
μ [Debye]			11.41046

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1406.2221824	Eh
Final Single Point Energy	-1406.31732249
Nuclear Repulsion	1854.86781676	Eh
Zero point vibrational energy	0.31013963	Eh
Dispersion correction	-0.079912233	Eh


Total enthalpy	-1405.96962215	Eh
Final Gibbs free energy	-1406.03999262	Eh

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