/GSH GSH-H_cc_021_OptFreq

Title:	/GSH GSH-H_cc_021_OptFreq
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/303484
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_021_OptFreq
N	-2.945035	-1.700113	-1.077446
H	-3.826011	-1.397599	-1.462626
C	-2.508047	-3.058439	-1.351595
H	-3.219623	-3.501179	-2.046806
C	-2.450041	-3.919305	-0.095650
O	-1.426924	-4.227752	0.462418
C	-2.206370	-0.703528	-0.525257
C	-0.919386	-1.095715	0.210408
O	-2.563659	0.457137	-0.521518
N	0.005122	0.010257	0.050191
H	-0.491535	-2.010895	-0.186095
C	-1.292158	-1.286112	1.691548
H	-0.439024	0.922502	0.038371
H	-2.135377	-1.966644	1.791167
H	-1.604878	-0.322278	2.095514
O	-3.666519	-4.265726	0.329527
H	-3.574453	-4.800861	1.130138
H	-1.522529	-3.076721	-1.816266
S	0.068497	-1.865412	2.723894
H	0.033091	-3.138068	2.307421
C	1.331609	0.004404	0.025390
O	1.935973	1.101419	0.023861
C	2.093724	-1.296453	-0.087895
H	1.467466	-2.131397	0.208557
H	2.321038	-1.433404	-1.149259
C	3.379649	-1.372585	0.747164
H	3.688644	-2.417250	0.771093
H	3.169126	-1.086289	1.780702
C	4.593380	-0.585377	0.246864
H	5.468309	-0.885096	0.829909
N	4.406790	0.885924	0.419643
H	3.327319	1.090819	0.192159
H	4.587129	1.165214	1.380374
C	4.940474	-0.918328	-1.202393
O	4.757283	-1.992908	-1.690589
O	5.512628	0.122402	-1.832169
H	5.757966	-0.150354	-2.727680
H	5.024547	1.411105	-0.195941

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	1.452985
N1	C7	1.357837
N1	H2	1.007967
C3	C5	1.523763
C3	H18	1.089724
C3	H4	1.088888
C5	O16	1.334392
C5	O6	1.205549
C7	C8	1.533408
C7	O9	1.214419
C8	C12	1.539151
C8	N10	1.450365
C8	H11	1.085277
N10	C21	1.326732
N10	H13	1.014690
C12	S19	1.803527
C12	H15	1.090852
C12	H14	1.088148
O16	H17	0.967380
S19	H20	1.339536
C21	C23	1.511913
C21	O22	1.252478
C23	C26	1.535162
C23	H25	1.094039
C23	H24	1.084995
C26	C29	1.530732
C26	H28	1.092925
C26	H27	1.089668
C29	C34	1.526983
C29	N31	1.493116
C29	H30	1.093286
N31	H32	1.122047
N31	H38	1.018029
N31	H33	1.016626
C34	O36	1.344283
C34	O35	1.194411
O36	H37	0.967743

Total SCF energy

	Value	Units
Total Energy	-1406.24067158	Eh
Nuclear Repulsion	1829.81699259	Eh
Electronic Energy	-3236.05766417	Eh
One Electron Energy	-5543.98878364	Eh
Two Electron Energy	2307.93111947	Eh
Potential Energy	-2806.88368415	Eh
Kinetic Energy	1400.64301257	Eh
Virial Ratio	2.00399649
Dispersion correction	-0.080312458	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	6.13352	-3.26486	2.86866
y	0.03881	0.42202	0.46083
z	1.19696	-1.47438	-0.27742
μ [Debye]			7.41862

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1406.24067158	Eh
Final Single Point Energy	-1406.32560573
Nuclear Repulsion	1829.81699259	Eh
Zero point vibrational energy	0.30966038	Eh
Dispersion correction	-0.080312458	Eh


Total enthalpy	-1405.99303423	Eh
Final Gibbs free energy	-1406.05897861	Eh

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