/GSH GSH-H_tc_104_OptFreq

Title:	/GSH GSH-H_tc_104_OptFreq
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/302739
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_104_OptFreq
N	-1.254531	1.767172	-2.142994
H	-1.201719	2.473276	-2.860912
C	-1.420199	0.389045	-2.561923
H	-1.789622	0.397694	-3.589804
C	-2.443789	-0.364952	-1.715446
O	-2.220019	-1.441689	-1.231490
C	-0.822739	2.227658	-0.921480
C	-0.758179	1.225981	0.251002
O	-0.579657	3.398602	-0.749725
N	0.033008	0.030775	-0.020265
H	-1.774217	0.866711	0.430172
C	-0.283369	1.967769	1.505110
H	-0.458285	-0.849446	-0.075212
H	0.582381	2.580115	1.280828
H	-1.086091	2.605388	1.866676
O	-3.612080	0.254878	-1.516062
H	-3.606239	1.130310	-1.922301
H	-0.493150	-0.181212	-2.546655
S	0.121313	0.741631	2.789029
H	0.240231	1.610101	3.799828
C	1.379618	0.041950	0.000127
O	2.032233	1.077543	-0.000549
C	2.049404	-1.310969	0.139192
H	1.659811	-1.784519	1.046998
H	1.742759	-1.963444	-0.681653
C	3.574420	-1.228124	0.164861
H	3.948373	-0.955394	-0.821186
H	3.959749	-2.225836	0.380190
C	4.212145	-0.237885	1.151800
H	5.170447	-0.648874	1.482435
N	3.427291	0.016233	2.405716
H	2.423129	0.217725	2.242861
H	3.501510	-0.740612	3.081121
C	4.548558	1.166568	0.644907
O	4.511942	2.114136	1.387996
O	4.993389	1.173963	-0.598910
H	5.233139	2.080888	-0.836948
H	3.811010	0.889722	2.796434

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	1.449890
N1	C7	1.374987
N1	H2	1.008354
C3	C5	1.527341
C3	H4	1.092285
C3	H18	1.088506
C5	O16	1.337478
C5	O6	1.201519
C7	C8	1.543450
C7	O9	1.208180
C8	C12	1.532475
C8	N10	1.458794
C8	H11	1.092479
N10	C21	1.346811
N10	H13	1.009543
C12	S19	1.820887
C12	H15	1.087038
C12	H14	1.083879
O16	H17	0.965114
S19	H20	1.337945
C21	C23	1.516028
C21	O22	1.224075
C23	C26	1.527480
C23	H24	1.095511
C23	H25	1.092493
C26	C29	1.536657
C26	H28	1.090997
C26	H27	1.089271
C29	C34	1.530556
C29	N31	1.500959
C29	H30	1.093880
N31	H32	1.037045
N31	H38	1.030963
N31	H33	1.017101
C34	O36	1.320988
C34	O35	1.204744
O36	H37	0.967809

Total SCF energy

	Value	Units
Total Energy	-1406.21722519	Eh
Nuclear Repulsion	1921.18748654	Eh
Electronic Energy	-3327.40471173	Eh
One Electron Energy	-5726.19397192	Eh
Two Electron Energy	2398.78926019	Eh
Potential Energy	-2806.85712095	Eh
Kinetic Energy	1400.63989576	Eh
Virial Ratio	2.00398199
Dispersion correction	-0.084655696	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	6.32599	-3.63818	2.68781
y	-6.11478	4.67867	-1.43611
z	2.52317	-1.65323	0.86993
μ [Debye]			8.05534

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1406.21722519	Eh
Final Single Point Energy	-1406.30756304
Nuclear Repulsion	1921.18748654	Eh
Zero point vibrational energy	0.31115398	Eh
Dispersion correction	-0.084655696	Eh


Total enthalpy	-1405.97234508	Eh
Final Gibbs free energy	-1406.03746413	Eh

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