/GSH GSH-H_cc_198_OptFreq

Title:	/GSH GSH-H_cc_198_OptFreq
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/303309
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_198_OptFreq
N	-0.400258	-1.878746	2.274712
H	-0.272747	-2.692252	2.857079
C	-0.960512	-0.705135	2.917553
H	-1.961332	-0.464996	2.558564
C	-0.143580	0.570219	2.802187
O	-0.616596	1.653494	2.637146
C	-0.559657	-2.222964	0.950001
C	-0.956139	-1.097277	-0.010697
O	-0.368090	-3.359450	0.579000
N	0.011912	-0.007943	-0.014102
H	-1.864583	-0.657946	0.416365
C	-1.370897	-1.603765	-1.394645
H	-0.368031	0.926245	-0.062876
H	-2.149280	-2.356577	-1.276300
H	-1.811004	-0.764598	-1.935445
O	1.194187	0.378651	2.970048
H	1.634660	1.239461	2.857265
H	-1.053591	-0.918413	3.984494
S	-0.085013	-2.243587	-2.486618
H	0.037466	-3.435208	-1.892664
C	1.371503	-0.001889	-0.001174
O	1.970987	1.063807	0.006342
C	2.143675	-1.304798	0.037477
H	1.827554	-1.910069	0.889059
H	1.864719	-1.886926	-0.840471
C	3.654828	-1.086941	0.025403
H	3.939322	-0.471809	-0.827667
H	4.137268	-2.058389	-0.105477
C	4.262349	-0.424595	1.267310
H	5.326755	-0.665745	1.312965
N	3.646011	-0.960384	2.531403
H	2.646696	-0.693663	2.595514
H	3.731890	-1.974099	2.581504
C	4.157677	1.093951	1.374197
O	3.669433	1.634979	2.337599
O	4.779513	1.689074	0.377817
H	4.667308	2.647286	0.456482
H	4.095815	-0.540552	3.345846

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	1.450687
N1	C7	1.377953
N1	H2	1.008565
C3	C5	1.518952
C3	H18	1.092023
C3	H4	1.090037
C5	O16	1.361799
C5	O6	1.193511
C7	C8	1.532093
C7	O9	1.210760
C8	C12	1.530969
C8	N10	1.457320
C8	H11	1.095748
N10	C21	1.359666
N10	H13	1.009675
C12	S19	1.804238
C12	H15	1.091036
C12	H14	1.089317
O16	H17	0.973514
S19	H20	1.337065
C21	C23	1.515030
C21	O22	1.222761
C23	C26	1.526824
C23	H24	1.091548
C23	H25	1.089717
C26	C29	1.533009
C26	H28	1.092515
C26	H27	1.089519
C29	C34	1.525897
C29	N31	1.504950
C29	H30	1.092336
N31	H32	1.036282
N31	H38	1.020735
N31	H33	1.018579
C34	O36	1.316672
C34	O35	1.207989
O36	H37	0.967961

Total SCF energy

	Value	Units
Total Energy	-1406.21493361	Eh
Nuclear Repulsion	1972.20736486	Eh
Electronic Energy	-3378.42229847	Eh
One Electron Energy	-5827.79725795	Eh
Two Electron Energy	2449.37495948	Eh
Potential Energy	-2806.85813965	Eh
Kinetic Energy	1400.64320604	Eh
Virial Ratio	2.00397798
Dispersion correction	-0.086650595	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	2.35969	-0.05346	2.30623
y	-6.68780	5.57359	-1.11421
z	2.74770	-0.32662	2.42108
μ [Debye]			8.95846

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1406.21493361	Eh
Final Single Point Energy	-1406.30751117
Nuclear Repulsion	1972.20736486	Eh
Zero point vibrational energy	0.31160991	Eh
Dispersion correction	-0.086650595	Eh


Total enthalpy	-1405.9719729	Eh
Final Gibbs free energy	-1406.03637962	Eh

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