/GSH GSH-H_tc_038_OptFreq

Title:	/GSH GSH-H_tc_038_OptFreq
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/302803
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_tc_038_OptFreq
N	-0.047898	3.458577	-0.562893
H	0.236666	3.974445	-1.383076
C	0.227217	4.090945	0.712789
H	0.190345	5.169096	0.550002
C	1.598484	3.764418	1.287987
O	1.785550	3.285863	2.372255
C	-0.418766	2.205039	-0.883603
C	-0.916380	1.148758	0.133682
O	-0.451041	1.871450	-2.065296
N	-0.133730	-0.071855	-0.058357
H	-1.910096	0.910754	-0.250262
C	-1.073512	1.475758	1.620359
H	-0.639618	-0.930190	-0.189060
H	-0.133259	1.744000	2.095850
H	-1.770107	2.305663	1.734109
O	2.585845	4.126258	0.451036
H	3.421016	3.978611	0.912919
H	-0.518738	3.851874	1.458976
S	-1.836152	0.101405	2.522868
H	-0.705200	-0.539069	2.835367
C	1.193798	-0.105457	-0.003023
O	1.864269	0.923699	0.184461
C	1.896152	-1.436768	-0.172503
H	2.546488	-1.533166	0.700542
H	1.190989	-2.266745	-0.128732
C	2.727119	-1.574950	-1.469078
H	2.088664	-1.933191	-2.275055
H	3.481193	-2.347616	-1.304486
C	3.409551	-0.322066	-2.014355
H	4.112511	-0.608231	-2.799449
N	4.173047	0.429614	-0.965365
H	3.445478	0.697671	-0.241263
H	4.943079	-0.102128	-0.568931
C	2.468711	0.745303	-2.597695
O	2.801834	1.902637	-2.609566
O	1.333038	0.238394	-3.020078
H	0.642710	0.944067	-3.036395
H	4.507638	1.301203	-1.384043

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	1.450152
N1	C7	1.346015
N1	H2	1.009850
C3	C5	1.522447
C3	H4	1.090994
C3	H18	1.081850
C5	O16	1.343985
C5	O6	1.199852
C7	C8	1.548618
C7	O9	1.228300
C8	C12	1.530303
C8	N10	1.462640
C8	H11	1.091572
N10	C21	1.329106
N10	H13	1.004861
C12	S19	1.812454
C12	H15	1.089461
C12	H14	1.087254
O16	H17	0.965736
S19	H20	1.336755
C21	C23	1.514732
C21	O22	1.242515
C23	C26	1.546191
C23	H24	1.092903
C23	H25	1.089969
C26	C29	1.527337
C26	H28	1.092122
C26	H27	1.088834
C29	C34	1.537772
C29	N31	1.499443
C29	H30	1.091978
N31	H32	1.060912
N31	H38	1.023186
N31	H33	1.016297
C34	O36	1.313437
C34	O35	1.204381
O36	H37	0.987316

Total SCF energy

	Value	Units
Total Energy	-1406.22599079	Eh
Nuclear Repulsion	1967.49812837	Eh
Electronic Energy	-3373.72411916	Eh
One Electron Energy	-5818.96746431	Eh
Two Electron Energy	2445.24334516	Eh
Potential Energy	-2806.86863908	Eh
Kinetic Energy	1400.64264829	Eh
Virial Ratio	2.00398627
Dispersion correction	-0.084336066	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	6.49255	-3.57045	2.92211
y	-7.48786	5.69254	-1.79532
z	0.09542	-0.65320	-0.55778
μ [Debye]			8.83179

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1406.22599079	Eh
Final Single Point Energy	-1406.31670107
Nuclear Repulsion	1967.49812837	Eh
Zero point vibrational energy	0.31128717	Eh
Dispersion correction	-0.084336066	Eh


Total enthalpy	-1405.98108154	Eh
Final Gibbs free energy	-1406.04556443	Eh

Report data

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