/GSH GSH-H_cc_173_OptFreq

Title:	/GSH GSH-H_cc_173_OptFreq
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/303334
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_173_OptFreq
N	-1.380954	-2.838336	-1.724139
H	-1.888504	-2.997172	-2.581237
C	-0.997073	-3.970595	-0.912961
H	-1.315391	-3.893935	0.125691
C	0.513109	-4.190713	-0.930338
O	1.148407	-4.562895	0.030816
C	-1.211417	-1.496773	-1.409060
C	-0.838040	-1.151070	0.040955
O	-1.427272	-0.644016	-2.233927
N	0.022265	-0.002296	0.140554
H	-0.350735	-1.999721	0.518927
C	-2.151886	-0.914370	0.816325
H	-0.429785	0.902452	0.121256
H	-2.832731	-1.751742	0.656227
H	-1.918531	-0.874924	1.880764
O	1.137616	-3.922782	-2.075334
H	0.517126	-3.535864	-2.710460
H	-1.461392	-4.871771	-1.320252
S	-2.980739	0.650390	0.465451
H	-3.205980	0.437798	-0.836650
C	1.383448	0.001367	0.088119
O	2.042982	1.016126	0.136885
C	2.040610	-1.367116	-0.048606
H	1.674517	-2.020411	0.747040
H	1.709346	-1.797102	-0.996610
C	3.560126	-1.287047	-0.034315
H	3.925863	-0.983529	0.950894
H	3.896914	-0.520420	-0.730540
C	4.186145	-2.615704	-0.446290
H	3.848909	-2.898592	-1.446651
N	3.781594	-3.735556	0.470402
H	3.749064	-3.409167	1.436306
H	2.849326	-4.134891	0.229341
C	5.712044	-2.622294	-0.447676
O	6.345210	-3.484301	0.105666
O	6.210860	-1.608101	-1.133760
H	7.178035	-1.661341	-1.127763
H	4.512642	-4.454469	0.435221

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	1.444778
N1	C7	1.388456
N1	H2	1.008689
C3	C5	1.526238
C3	H18	1.092518
C3	H4	1.089037
C5	O16	1.331470
C5	O6	1.210760
C7	C8	1.536706
C7	O9	1.205899
C8	C12	1.543832
C8	N10	1.438654
C8	H11	1.089097
N10	C21	1.362197
N10	H13	1.011578
C12	S19	1.805155
C12	H14	1.091042
C12	H15	1.090432
O16	H17	0.968555
S19	H20	1.338430
C21	C23	1.524238
C21	O22	1.211239
C23	C26	1.521691
C23	H24	1.092644
C23	H25	1.092399
C26	C29	1.525435
C26	H27	1.093857
C26	H28	1.088978
C29	C34	1.525914
C29	N31	1.502682
C29	H30	1.092921
N31	H33	1.042450
N31	H38	1.025917
N31	H32	1.020078
C34	O36	1.322163
C34	O35	1.204219
O36	H37	0.968658

Total SCF energy

	Value	Units
Total Energy	-1406.22098290	Eh
Nuclear Repulsion	1837.58596701	Eh
Electronic Energy	-3243.80694991	Eh
One Electron Energy	-5557.91048424	Eh
Two Electron Energy	2314.10353433	Eh
Potential Energy	-2806.84519074	Eh
Kinetic Energy	1400.62420784	Eh
Virial Ratio	2.00399591
Dispersion correction	-0.081461314	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	0.11162	1.39965	1.51127
y	-7.46313	3.59836	-3.86477
z	2.55796	-2.57626	-0.01830
μ [Debye]			10.54792

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1406.2209829	Eh
Final Single Point Energy	-1406.30771779
Nuclear Repulsion	1837.58596701	Eh
Zero point vibrational energy	0.31033076	Eh
Dispersion correction	-0.081461314	Eh


Total enthalpy	-1405.97246617	Eh
Final Gibbs free energy	-1406.03849814	Eh

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