/GSH GSH-H_ct_075_OptFreq

Title:	/GSH GSH-H_ct_075_OptFreq
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/303058
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_075_OptFreq
N	-1.855705	-2.272747	-2.227758
H	-2.690825	-2.435291	-1.684346
C	-1.764481	-2.745791	-3.591707
H	-0.946907	-3.455799	-3.711012
C	-1.536381	-1.639004	-4.609959
O	-0.883652	-1.776127	-5.606252
C	-0.819928	-1.609512	-1.693843
C	-0.932505	-1.144835	-0.221864
O	0.206288	-1.404323	-2.330208
N	-0.046304	-0.025494	0.026492
H	-0.616301	-1.991742	0.396058
C	-2.344669	-0.731490	0.217743
H	-0.449596	0.897925	-0.027076
H	-2.255799	-0.139115	1.126720
H	-2.817775	-0.126731	-0.556961
O	-2.193918	-0.508205	-4.296172
H	-2.033907	0.119413	-5.013073
H	-2.698778	-3.247137	-3.847999
S	-3.357374	-2.196922	0.571780
H	-4.533747	-1.564066	0.634076
C	1.311977	-0.010045	-0.007892
O	1.933296	1.038687	0.007527
C	2.063181	-1.329368	-0.009643
H	2.309712	-1.556084	1.031294
H	1.468921	-2.150050	-0.399811
C	3.371082	-1.204619	-0.788145
H	3.884161	-2.169729	-0.720948
H	4.009611	-0.450578	-0.324546
C	3.196830	-0.862486	-2.277922
H	2.362574	-1.392941	-2.732799
N	4.480427	-1.249243	-2.982977
H	5.146186	-0.483156	-2.799142
H	4.852241	-2.133907	-2.641894
C	3.129991	0.646886	-2.548523
O	4.152651	1.287907	-2.572711
O	1.923977	1.100447	-2.811661
H	1.968461	2.066083	-2.873668
H	4.353616	-1.312883	-3.993269

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	1.446530
N1	C7	1.340813
N1	H2	1.009526
C3	C5	1.521133
C3	H18	1.090846
C3	H4	1.089391
C5	O16	1.345185
C5	O6	1.198940
C7	C8	1.547682
C7	O9	1.224819
C8	C12	1.535681
C8	N10	1.449123
C8	H11	1.095018
N10	C21	1.358804
N10	H13	1.009067
C12	S19	1.816151
C12	H15	1.090747
C12	H14	1.088598
O16	H17	0.966155
S19	H20	1.337251
C21	C23	1.518198
C21	O22	1.219063
C23	C26	1.527165
C23	H24	1.093493
C23	H25	1.085769
C26	C29	1.538458
C26	H27	1.095081
C26	H28	1.091431
C29	C34	1.534893
C29	N31	1.514696
C29	H30	1.088246
N31	H32	1.031465
N31	H38	1.020206
N31	H33	1.018437
C34	O36	1.315078
C34	O35	1.207198
O36	H37	0.968647

Total SCF energy

	Value	Units
Total Energy	-1406.21916585	Eh
Nuclear Repulsion	1855.97669855	Eh
Electronic Energy	-3262.19586440	Eh
One Electron Energy	-5597.37858407	Eh
Two Electron Energy	2335.18271967	Eh
Potential Energy	-2806.85579222	Eh
Kinetic Energy	1400.63662636	Eh
Virial Ratio	2.00398572
Dispersion correction	-0.079764272	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	5.83415	-3.40428	2.42988
y	-5.09725	3.90015	-1.19710
z	3.60668	-4.08954	-0.48286
μ [Debye]			6.99364

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1406.21916585	Eh
Final Single Point Energy	-1406.30430138
Nuclear Repulsion	1855.97669855	Eh
Zero point vibrational energy	0.31065213	Eh
Dispersion correction	-0.079764272	Eh


Total enthalpy	-1405.96820183	Eh
Final Gibbs free energy	-1406.03461064	Eh

Report data

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