/GSH GSH-H_ct_092_OptFreq

Title:	/GSH GSH-H_ct_092_OptFreq
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/303041
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_ct_092_OptFreq
N	-1.305156	-3.726703	-0.183697
H	-1.315402	-3.725963	-1.190649
C	-1.236981	-4.990195	0.528568
H	-1.966561	-5.010439	1.335882
C	0.122454	-5.270488	1.154333
O	0.269885	-5.750491	2.243355
C	-1.035726	-2.590580	0.477743
C	-1.208113	-1.252732	-0.269186
O	-0.718293	-2.583915	1.660722
N	-0.282210	-0.261922	0.273172
H	-2.194068	-0.924430	0.074893
C	-1.327675	-1.271648	-1.794782
H	-0.721869	0.503297	0.763068
H	-2.242832	-1.802204	-2.060813
H	-1.432238	-0.239432	-2.124956
O	1.145105	-4.941727	0.342676
H	1.970060	-5.185793	0.799021
H	-1.464623	-5.794365	-0.171715
S	0.082360	-2.036162	-2.648647
H	-0.391413	-1.855378	-3.885769
C	0.948460	-0.511942	0.774054
O	1.390091	0.190661	1.690864
C	1.809386	-1.585597	0.149956
H	1.223206	-2.417779	-0.230536
H	2.277686	-1.123988	-0.723475
C	2.893125	-2.121019	1.083332
H	3.625173	-1.343204	1.314832
H	3.425870	-2.914465	0.561570
C	2.336509	-2.707110	2.388287
H	1.325601	-3.084681	2.227469
N	2.210873	-1.627375	3.424494
H	3.101697	-1.450199	3.886090
H	1.896577	-0.758322	2.909001
C	3.165322	-3.880336	2.882029
O	3.409933	-4.826896	2.187603
O	3.571333	-3.738958	4.148286
H	4.061768	-4.531731	4.411508
H	1.531292	-1.874210	4.141788

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	1.452027
N1	C7	1.341965
N1	H2	1.007004
C3	C5	1.522567
C3	H18	1.090370
C3	H4	1.088326
C5	O16	1.346360
C5	O6	1.199211
C7	C8	1.541901
C7	O9	1.224846
C8	C12	1.530391
C8	N10	1.460532
C8	H11	1.094660
N10	C21	1.352014
N10	H13	1.009385
C12	S19	1.817076
C12	H14	1.090768
C12	H15	1.088769
O16	H17	0.973843
S19	H20	1.337017
C21	C23	1.511101
C21	O22	1.236620
C23	C26	1.527206
C23	H25	1.093284
C23	H24	1.086696
C26	C29	1.535002
C26	H27	1.092924
C26	H28	1.088857
C29	C34	1.518938
C29	N31	1.501778
C29	H30	1.091035
N31	H33	1.058191
N31	H32	1.018837
N31	H38	1.018464
C34	O36	1.337251
C34	O35	1.199182
O36	H37	0.968660

Total SCF energy

	Value	Units
Total Energy	-1406.22527208	Eh
Nuclear Repulsion	1965.04425722	Eh
Electronic Energy	-3371.26952930	Eh
One Electron Energy	-5812.48508116	Eh
Two Electron Energy	2441.21555186	Eh
Potential Energy	-2807.72922513	Eh
Kinetic Energy	1401.50395304	Eh
Virial Ratio	2.00336875
Dispersion correction	-0.086289398	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-1.52657	1.78316	0.25659
y	5.55877	-4.18029	1.37849
z	-2.80962	3.44588	0.63626
μ [Debye]			3.91378

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1406.22527208	Eh
Final Single Point Energy	-1406.32739901
Nuclear Repulsion	1965.04425722	Eh
Zero point vibrational energy	0.31160864	Eh
Dispersion correction	-0.086289398	Eh


Total enthalpy	-1405.97804547	Eh
Final Gibbs free energy	-1406.04601942	Eh

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