/GSH GSH-H_tt_084_OptFreq

Title:	/GSH GSH-H_tt_084_OptFreq
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/302395
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_084_OptFreq
N	-2.669545	1.831879	-1.525339
H	-3.093222	2.247805	-0.708355
C	-3.061808	2.328206	-2.820419
H	-2.861295	1.580626	-3.587074
C	-2.313800	3.604868	-3.174172
O	-1.544121	4.174042	-2.444925
C	-1.461793	1.260750	-1.359385
C	-1.033321	1.084650	0.107408
O	-0.761391	0.899498	-2.293645
N	-0.060030	0.004535	0.225082
H	-1.905305	0.762264	0.679242
C	-0.543354	2.409533	0.722989
H	-0.444077	-0.919330	0.332645
H	-0.057899	2.181602	1.671388
H	0.187760	2.893636	0.084902
O	-2.631025	4.020064	-4.403594
H	-2.156868	4.844277	-4.577971
H	-4.132530	2.533164	-2.831130
S	-1.879786	3.573730	1.092674
H	-1.808794	4.256230	-0.056947
C	1.248175	0.071571	-0.051636
O	1.826150	1.136551	-0.305066
C	1.988929	-1.253804	0.002388
H	2.220256	-1.452559	1.052394
H	1.323451	-2.045957	-0.336774
C	3.298553	-1.307397	-0.801527
H	3.552532	-2.357687	-0.938400
H	4.116495	-0.871568	-0.221892
C	3.295547	-0.638545	-2.187801
H	4.015783	-1.128875	-2.844257
N	3.703741	0.800122	-2.049420
H	3.069358	1.174110	-1.280905
H	4.682243	0.890658	-1.788639
C	1.917543	-0.701635	-2.850813
O	1.235069	-1.681771	-2.784240
O	1.595762	0.444788	-3.447885
H	0.620843	0.532110	-3.456691
H	3.520388	1.317205	-2.908041

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	1.441334
N1	C7	1.346252
N1	H2	1.009930
C3	C5	1.521356
C3	H18	1.090215
C3	H4	1.089422
C5	O16	1.335851
C5	O6	1.203398
C7	C8	1.538207
C7	O9	1.222255
C8	C12	1.540884
C8	N10	1.458695
C8	H11	1.091459
N10	C21	1.338830
N10	H13	1.006275
C12	S19	1.810545
C12	H14	1.089532
C12	H15	1.084453
O16	H17	0.966726
S19	H20	1.338833
C21	C23	1.519294
C21	O22	1.237927
C23	C26	1.537617
C23	H24	1.093402
C23	H25	1.088760
C26	C29	1.539197
C26	H28	1.093139
C26	H27	1.089196
C29	C34	1.530510
C29	N31	1.501844
C29	H30	1.090916
N31	H32	1.064389
N31	H38	1.018932
N31	H33	1.016695
C34	O36	1.332037
C34	O35	1.196189
O36	H37	0.978861

Total SCF energy

	Value	Units
Total Energy	-1406.25294596	Eh
Nuclear Repulsion	1908.57785768	Eh
Electronic Energy	-3314.83080365	Eh
One Electron Energy	-5701.79146027	Eh
Two Electron Energy	2386.96065663	Eh
Potential Energy	-2807.74126066	Eh
Kinetic Energy	1401.48831470	Eh
Virial Ratio	2.00339969
Dispersion correction	-0.082267827	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	10.23980	-7.19332	3.04648
y	-6.22942	5.13943	-1.08999
z	3.20653	-3.30732	-0.10079
μ [Debye]			8.22824

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1406.25294596	Eh
Final Single Point Energy	-1406.33575146
Nuclear Repulsion	1908.57785768	Eh
Zero point vibrational energy	0.31081222	Eh
Dispersion correction	-0.082267827	Eh


Total enthalpy	-1406.00264957	Eh
Final Gibbs free energy	-1406.07184552	Eh

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