/GSH GSH-H_tt_213_OptFreq

Title:	/GSH GSH-H_tt_213_OptFreq
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/302269
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_213_OptFreq
N	-0.171135	3.433827	-1.070834
H	-0.203527	3.786781	-0.124264
C	0.242238	4.303444	-2.152356
H	0.431508	5.296801	-1.744837
C	-0.780950	4.455022	-3.267151
O	-0.492569	4.851827	-4.359605
C	-0.277230	2.128114	-1.270609
C	-0.796260	1.246197	-0.123869
O	-0.076453	1.632061	-2.387820
N	0.035638	0.055986	0.029089
H	-1.744195	0.878741	-0.529216
C	-1.159621	1.912679	1.205846
H	-0.427797	-0.834096	-0.023631
H	-2.005211	2.582929	1.041410
H	-1.501213	1.126057	1.878285
O	-2.031958	4.143454	-2.885311
H	-2.603814	4.295851	-3.649527
H	1.160311	3.939417	-2.612914
S	0.098805	2.915058	2.052059
H	1.172304	2.243856	1.620902
C	1.385386	0.070109	-0.027847
O	2.032903	1.104734	-0.077201
C	2.073192	-1.291447	-0.023107
H	2.163283	-1.606879	1.019460
H	1.462292	-2.035804	-0.536015
C	3.477274	-1.198286	-0.620139
H	4.065221	-2.062612	-0.302435
H	3.943838	-0.293718	-0.220446
C	3.521939	-1.132294	-2.154433
H	3.284104	-2.096402	-2.602195
N	4.902551	-0.712787	-2.588870
H	4.759809	0.287449	-2.865547
H	5.591111	-0.787494	-1.842578
C	2.616999	-0.040560	-2.744220
O	3.116202	0.989575	-3.142826
O	1.366090	-0.383107	-2.724508
H	0.738768	0.428779	-2.730364
H	5.237436	-1.227484	-3.401216

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	1.448033
N1	C7	1.325161
N1	H2	1.010752
C3	C5	1.520742
C3	H4	1.090254
C3	H18	1.089719
C5	O16	1.344581
C5	O6	1.197528
C7	C8	1.536939
C7	O9	1.238766
C8	C12	1.531134
C8	N10	1.460155
C8	H11	1.094491
N10	C21	1.351022
N10	H13	1.004887
C12	S19	1.817822
C12	H14	1.091465
C12	H15	1.089786
O16	H17	0.966577
S19	H20	1.337463
C21	C23	1.525429
C21	O22	1.221541
C23	C26	1.528585
C23	H24	1.092959
C23	H25	1.091027
C26	C29	1.536362
C26	H28	1.093471
C26	H27	1.092555
C29	C34	1.535789
C29	N31	1.506921
C29	H30	1.089294
N31	H32	1.047567
N31	H38	1.018316
N31	H33	1.018159
C34	O36	1.297112
C34	O35	1.212134
O36	H37	1.026024

Total SCF energy

	Value	Units
Total Energy	-1406.23192226	Eh
Nuclear Repulsion	1912.94587723	Eh
Electronic Energy	-3319.17779949	Eh
One Electron Energy	-5711.18470584	Eh
Two Electron Energy	2392.00690635	Eh
Potential Energy	-2806.86989347	Eh
Kinetic Energy	1400.63797121	Eh
Virial Ratio	2.00399386
Dispersion correction	-0.082164954	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	8.51034	-5.16515	3.34519
y	-12.64724	8.29902	-4.34822
z	4.40851	-4.08763	0.32088
μ [Debye]			13.96840

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1406.23192226	Eh
Final Single Point Energy	-1406.32031813
Nuclear Repulsion	1912.94587723	Eh
Zero point vibrational energy	0.30991859	Eh
Dispersion correction	-0.082164954	Eh


Total enthalpy	-1405.98722452	Eh
Final Gibbs free energy	-1406.05189857	Eh

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