/GSH GSH-H_tc_272_OptFreq

Title:	/GSH GSH-H_tc_272_OptFreq
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/302580
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_tc_272_OptFreq
N	-2.605466	0.191315	1.444878
H	-3.566064	-0.112659	1.495090
C	-1.745496	-0.151810	2.543160
H	-0.884357	0.517971	2.591595
C	-1.207593	-1.577404	2.471585
O	-1.043854	-2.210541	1.457640
C	-2.291951	0.769113	0.250572
C	-0.832786	1.198923	0.019586
O	-3.129651	0.919967	-0.610949
N	-0.040281	-0.027908	-0.134403
H	-0.455276	1.750892	0.883249
C	-0.732748	2.097799	-1.209048
H	-0.524326	-0.915994	-0.127019
H	0.318025	2.263628	-1.439244
H	-1.215743	1.625300	-2.061552
O	-0.903689	-2.038056	3.686852
H	-0.567935	-2.940749	3.599269
H	-2.279694	-0.029275	3.485359
S	-1.439333	3.730941	-0.913538
H	-2.719361	3.360596	-1.022276
C	1.284398	-0.042164	-0.096172
O	1.947100	1.007174	0.032404
C	1.958926	-1.397474	-0.194837
H	2.229064	-1.700555	0.821971
H	1.241964	-2.136696	-0.551416
C	3.196225	-1.419510	-1.105380
H	3.001242	-0.870637	-2.031481
H	3.387466	-2.454312	-1.390742
C	4.495357	-0.901641	-0.473531
H	4.670491	-1.399781	0.480830
N	4.447010	0.569957	-0.243370
H	4.830192	1.030835	-1.074598
H	3.404022	0.862796	-0.077586
C	5.677634	-1.159559	-1.404396
O	6.224138	-0.274657	-2.006839
O	5.981544	-2.449349	-1.469497
H	6.715517	-2.572843	-2.089281
H	5.028931	0.850102	0.542278

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	1.436491
N1	C7	1.363271
N1	H2	1.008796
C3	C5	1.525379
C3	H4	1.092022
C3	H18	1.090010
C5	O16	1.334703
C5	O6	1.206548
C7	C8	1.538588
C7	O9	1.211081
C8	C12	1.525624
C8	N10	1.468636
C8	H11	1.092290
N10	C21	1.325307
N10	H13	1.011460
C12	S19	1.803813
C12	H14	1.088399
C12	H15	1.087797
O16	H17	0.967086
S19	H20	1.336956
C21	C23	1.517099
C21	O22	1.247724
C23	C26	1.536386
C23	H24	1.094866
C23	H25	1.089785
C26	C29	1.534655
C26	H27	1.094049
C26	H28	1.090330
C29	C34	1.526699
C29	N31	1.490273
C29	H30	1.090697
N31	H33	1.095930
N31	H32	1.024781
N31	H38	1.017033
C34	O36	1.326709
C34	O35	1.201938
O36	H37	0.968555

Total SCF energy

	Value	Units
Total Energy	-1406.24598341	Eh
Nuclear Repulsion	1783.13064783	Eh
Electronic Energy	-3189.37663124	Eh
One Electron Energy	-5450.63402477	Eh
Two Electron Energy	2261.25739353	Eh
Potential Energy	-2806.88533583	Eh
Kinetic Energy	1400.63935242	Eh
Virial Ratio	2.00400291
Dispersion correction	-0.077745725	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	6.83259	-2.81576	4.01682
y	-3.71072	1.43799	-2.27272
z	1.14452	0.15223	1.29675
μ [Debye]			12.18518

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1406.24598341	Eh
Final Single Point Energy	-1406.32875043
Nuclear Repulsion	1783.13064783	Eh
Zero point vibrational energy	0.30966959	Eh
Dispersion correction	-0.077745725	Eh


Total enthalpy	-1405.99533169	Eh
Final Gibbs free energy	-1406.0614612	Eh

Report data

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