/GSH GSH-H_tt_154_OptFreq

Title:	/GSH GSH-H_tt_154_OptFreq
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/302327
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_tt_154_OptFreq
N	-0.276026	1.306244	-2.463770
H	-0.139259	0.315310	-2.356398
C	0.426662	1.886626	-3.581414
H	-0.165939	1.871842	-4.499341
C	1.707869	1.112528	-3.822124
O	2.042748	0.136415	-3.194345
C	-0.492419	2.019153	-1.327568
C	-0.824317	1.155266	-0.088338
O	-0.464964	3.227088	-1.260548
N	-0.047927	-0.077687	-0.098739
H	-1.870153	0.854470	-0.173289
C	-0.642457	2.013986	1.181558
H	-0.526065	-0.957686	-0.014076
H	0.147622	2.740783	1.014531
H	-1.551159	2.580637	1.368485
O	2.412436	1.628234	-4.829638
H	3.201728	1.086108	-4.960537
H	0.659393	2.928944	-3.359735
S	-0.165120	1.134520	2.682967
H	-1.314925	0.510183	2.959139
C	1.282927	-0.050658	0.050419
O	1.894672	1.022309	0.081089
C	1.987978	-1.384464	0.167163
H	1.384302	-2.070649	0.766974
H	2.040865	-1.799192	-0.843621
C	3.405796	-1.285205	0.728762
H	4.022536	-0.650540	0.087845
H	3.847833	-2.281423	0.712445
C	3.486773	-0.773441	2.174542
H	2.705677	-1.228137	2.785254
N	3.335726	0.715413	2.238566
H	2.889045	1.043586	1.338892
H	2.735058	1.003576	3.009199
C	4.848496	-1.079573	2.792539
O	5.648650	-0.216949	3.042985
O	5.020647	-2.379064	2.988159
H	5.900588	-2.531215	3.362985
H	4.270558	1.116088	2.381451

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	1.442131
N1	C7	1.358683
N1	H2	1.006074
C3	C5	1.516133
C3	H4	1.092696
C3	H18	1.090748
C5	O16	1.333211
C5	O6	1.207910
C7	C8	1.546657
C7	O9	1.210104
C8	C12	1.543732
C8	N10	1.457073
C8	H11	1.091544
N10	C21	1.339459
N10	H13	1.005078
C12	S19	1.804312
C12	H15	1.087094
C12	H14	1.086442
O16	H17	0.966446
S19	H20	1.337206
C21	C23	1.513197
C21	O22	1.235488
C23	C26	1.528219
C23	H25	1.093838
C23	H24	1.093182
C26	C29	1.535819
C26	H27	1.092677
C26	H28	1.090006
C29	C34	1.526410
C29	N31	1.497865
C29	H30	1.090793
N31	H32	1.056709
N31	H38	1.027067
N31	H33	1.018683
C34	O36	1.325360
C34	O35	1.202950
O36	H37	0.968473

Total SCF energy

	Value	Units
Total Energy	-1406.24720850	Eh
Nuclear Repulsion	1858.54419794	Eh
Electronic Energy	-3264.79140644	Eh
One Electron Energy	-5601.15925973	Eh
Two Electron Energy	2336.36785329	Eh
Potential Energy	-2806.91728299	Eh
Kinetic Energy	1400.67007448	Eh
Virial Ratio	2.00398176
Dispersion correction	-0.080583055	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-1.44497	2.37687	0.93189
y	-4.86668	2.21403	-2.65265
z	2.48309	-0.77676	1.70632
μ [Debye]			8.35959

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1406.2472085	Eh
Final Single Point Energy	-1406.3334306
Nuclear Repulsion	1858.54419794	Eh
Zero point vibrational energy	0.31018966	Eh
Dispersion correction	-0.080583055	Eh


Total enthalpy	-1405.99854996	Eh
Final Gibbs free energy	-1406.06438447	Eh

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