/GSH GSH-H_tt_352_OptFreq

Title:	/GSH GSH-H_tt_352_OptFreq
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/302142
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_352_OptFreq
N	-1.170759	2.421281	2.455007
H	-1.807523	2.958417	1.894369
C	-1.039874	2.723457	3.863209
H	0.007713	2.831196	4.139725
C	-1.633360	1.681408	4.799307
O	-1.281497	1.547464	5.934764
C	-0.534296	1.358085	1.928972
C	-0.796615	1.091852	0.433386
O	0.199837	0.645824	2.595936
N	0.024144	-0.016488	0.002391
H	-0.502970	1.983700	-0.124856
C	-2.270191	0.779336	0.153294
H	-0.398873	-0.928776	0.105256
H	-2.908272	1.599640	0.476981
H	-2.412351	0.663844	-0.921529
O	-2.630206	0.966485	4.236010
H	-2.975666	0.382792	4.925354
H	-1.542495	3.669448	4.068231
S	-2.834726	-0.771456	0.893469
H	-2.697565	-0.390596	2.170683
C	1.356561	0.076023	0.008831
O	1.940408	1.165811	0.092105
C	2.149291	-1.213467	-0.049421
H	1.560225	-2.023278	-0.480037
H	2.991869	-1.040601	-0.721768
C	2.642778	-1.649777	1.346867
H	3.423050	-2.404375	1.219218
H	1.831741	-2.122800	1.899641
C	3.148611	-0.506787	2.231522
H	2.293018	0.083724	2.570788
N	4.033198	0.431863	1.475371
H	4.788748	-0.061656	1.002974
H	3.400266	0.921063	0.777071
C	3.929056	-0.971168	3.448833
O	5.007168	-0.519287	3.733127
O	3.270310	-1.896237	4.135747
H	3.789058	-2.135460	4.917487
H	4.473297	1.087443	2.121389

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	1.446193
N1	C7	1.346174
N1	H2	1.004141
C3	C5	1.521306
C3	H18	1.090670
C3	H4	1.088810
C5	O16	1.349859
C5	O6	1.196249
C7	C8	1.541580
C7	O9	1.221109
C8	C12	1.532170
C8	N10	1.444929
C8	H11	1.092362
N10	C21	1.335640
N10	H13	1.010838
C12	S19	1.808733
C12	H15	1.090318
C12	H14	1.088494
O16	H17	0.967076
S19	H20	1.339829
C21	C23	1.514793
C21	O22	1.239133
C23	C26	1.543864
C23	H25	1.091728
C23	H24	1.090056
C26	C29	1.531309
C26	H27	1.092949
C26	H28	1.089537
C29	C34	1.518746
C29	N31	1.495099
C29	H30	1.093547
N31	H33	1.061858
N31	H38	1.020202
N31	H32	1.018615
C34	O36	1.327234
C34	O35	1.203057
O36	H37	0.968217

Total SCF energy

	Value	Units
Total Energy	-1406.25201649	Eh
Nuclear Repulsion	1874.59772518	Eh
Electronic Energy	-3280.84974167	Eh
One Electron Energy	-5633.57509363	Eh
Two Electron Energy	2352.72535196	Eh
Potential Energy	-2806.92149013	Eh
Kinetic Energy	1400.66947364	Eh
Virial Ratio	2.00398562
Dispersion correction	-0.080374012	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	4.40090	-2.55768	1.84323
y	-0.18794	0.03141	-0.15653
z	-8.03518	6.30632	-1.72886
μ [Debye]			6.43579

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1406.25201649	Eh
Final Single Point Energy	-1406.33802662
Nuclear Repulsion	1874.59772518	Eh
Zero point vibrational energy	0.31087876	Eh
Dispersion correction	-0.080374012	Eh


Total enthalpy	-1406.00314156	Eh
Final Gibbs free energy	-1406.06882206	Eh

Report data

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