/GSH GSH-H_ct_265_OptFreq

Title:	/GSH GSH-H_ct_265_OptFreq
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/302876
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_265_OptFreq
N	-2.144861	-1.572731	-2.363470
H	-2.982161	-1.540248	-1.806766
C	-2.295402	-1.831023	-3.785635
H	-1.918303	-0.990801	-4.371664
C	-3.735238	-2.066459	-4.196398
O	-4.055575	-2.318006	-5.318622
C	-0.951978	-1.360928	-1.816044
C	-0.868676	-1.134104	-0.294518
O	0.079024	-1.368729	-2.500553
N	-0.001893	-0.010964	-0.016177
H	-0.414671	-2.038343	0.115706
C	-2.209124	-0.944879	0.411053
H	-0.416300	0.910174	-0.035173
H	-2.736111	-0.074637	0.012116
H	-2.827255	-1.831251	0.270566
O	-4.599866	-1.957753	-3.165527
H	-5.490351	-2.116250	-3.508011
H	-1.720274	-2.710672	-4.078775
S	-1.884498	-0.731641	2.183361
H	-3.111077	-1.070344	2.594752
C	1.360567	0.010415	-0.000658
O	1.967133	1.064917	0.005141
C	2.106937	-1.316497	0.047506
H	2.139296	-1.633589	1.093265
H	1.574284	-2.097784	-0.493628
C	3.537019	-1.166938	-0.472054
H	4.034081	-2.141514	-0.462511
H	4.102833	-0.504311	0.180186
C	3.606523	-0.558325	-1.871549
H	3.228006	0.464125	-1.834821
N	2.754544	-1.314419	-2.843766
H	3.036205	-2.294345	-2.871612
H	1.732049	-1.264873	-2.615569
C	5.009101	-0.551536	-2.458492
O	5.262767	-1.050756	-3.524359
O	5.874303	0.063852	-1.665110
H	6.746280	0.060255	-2.085951
H	2.911727	-0.957574	-3.786773

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	1.453248
N1	C7	1.329476
N1	H2	1.006005
C3	C5	1.515679
C3	H4	1.091607
C3	H18	1.091094
C5	O16	1.349849
C5	O6	1.193850
C7	C8	1.540594
C7	O9	1.237570
C8	C12	1.526577
C8	N10	1.445763
C8	H11	1.091812
N10	C21	1.362716
N10	H13	1.010242
C12	S19	1.814367
C12	H14	1.092789
C12	H15	1.089715
O16	H17	0.967151
S19	H20	1.337333
C21	C23	1.523182
C21	O22	1.216524
C23	C26	1.528871
C23	H24	1.093255
C23	H25	1.089474
C26	C29	1.527687
C26	H27	1.094057
C26	H28	1.088410
C29	C34	1.520452
C29	N31	1.497582
C29	H30	1.090884
N31	H33	1.048821
N31	H38	1.020445
N31	H32	1.019982
C34	O36	1.325418
C34	O35	1.204010
O36	H37	0.968227

Total SCF energy

	Value	Units
Total Energy	-1406.24227082	Eh
Nuclear Repulsion	1773.51634808	Eh
Electronic Energy	-3179.75861890	Eh
One Electron Energy	-5430.77472078	Eh
Two Electron Energy	2251.01610188	Eh
Potential Energy	-2806.89468116	Eh
Kinetic Energy	1400.65241034	Eh
Virial Ratio	2.00399090
Dispersion correction	-0.077586840	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	2.28417	-1.62053	0.66364
y	-3.70869	2.57668	-1.13201
z	2.70860	-2.98822	-0.27962
μ [Debye]			3.41023

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1406.24227082	Eh
Final Single Point Energy	-1406.32441987
Nuclear Repulsion	1773.51634808	Eh
Zero point vibrational energy	0.31009317	Eh
Dispersion correction	-0.077586840	Eh


Total enthalpy	-1405.98985373	Eh
Final Gibbs free energy	-1406.05698377	Eh

Report data

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