/GSH GSH-H_tc_217_OptFreq

Title:	/GSH GSH-H_tc_217_OptFreq
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/302632
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_217_OptFreq
N	-2.120012	2.438648	-1.804235
H	-2.174488	2.700718	-2.778861
C	-3.226553	2.842709	-0.956950
H	-4.163756	2.433119	-1.333107
C	-3.430428	4.361122	-0.850491
O	-4.517014	4.805233	-0.628923
C	-1.046991	1.683348	-1.522653
C	-0.856385	1.203900	-0.073178
O	-0.260354	1.394591	-2.423674
N	0.012183	0.038443	-0.007971
H	-1.825172	0.840982	0.274919
C	-0.424839	2.349628	0.880044
H	-0.437254	-0.858638	-0.070954
H	0.218463	1.934567	1.651731
H	-1.306411	2.748903	1.382215
O	-2.352690	5.136063	-0.998922
H	-1.529702	4.623308	-1.052843
H	-3.091613	2.465264	0.054755
S	0.362240	3.797614	0.144028
H	1.383355	3.148076	-0.424224
C	1.365731	0.056163	-0.016202
O	2.027894	1.079656	-0.027677
C	2.048238	-1.309820	0.011236
H	2.043441	-1.662084	1.045873
H	1.488791	-2.034677	-0.581840
C	3.501396	-1.194260	-0.449223
H	3.931913	-0.323885	0.052856
H	4.053847	-2.083533	-0.137788
C	3.692232	-1.022073	-1.965272
H	3.547800	-1.964648	-2.492169
N	5.085917	-0.516587	-2.236854
H	4.923409	0.484634	-2.494981
H	5.694270	-0.583665	-1.423024
C	2.793571	0.057037	-2.585052
O	3.271226	1.119266	-2.914691
O	1.560886	-0.343850	-2.675105
H	0.885959	0.414070	-2.687297
H	5.533274	-0.983650	-3.023450

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	1.451065
N1	C7	1.342066
N1	H2	1.010715
C3	C5	1.535733
C3	H4	1.089774
C3	H18	1.088219
C5	O16	1.335696
C5	O6	1.194569
C7	C8	1.538564
C7	O9	1.230454
C8	C12	1.551630
C8	N10	1.454975
C8	H11	1.091526
N10	C21	1.353689
N10	H13	1.005343
C12	S19	1.804959
C12	H15	1.090305
C12	H14	1.087021
O16	H17	0.971151
S19	H20	1.336969
C21	C23	1.527245
C21	O22	1.219069
C23	C26	1.528740
C23	H24	1.092971
C23	H25	1.090934
C26	C29	1.537684
C26	H27	1.093152
C26	H28	1.092246
C29	C34	1.534991
C29	N31	1.507193
C29	H30	1.089463
N31	H32	1.046653
N31	H38	1.018337
N31	H33	1.018289
C34	O36	1.299358
C34	O35	1.210432
O36	H37	1.014947

Total SCF energy

	Value	Units
Total Energy	-1406.21582121	Eh
Nuclear Repulsion	1902.71144693	Eh
Electronic Energy	-3308.92726814	Eh
One Electron Energy	-5689.63332221	Eh
Two Electron Energy	2380.70605407	Eh
Potential Energy	-2806.84390555	Eh
Kinetic Energy	1400.62808434	Eh
Virial Ratio	2.00398945
Dispersion correction	-0.083686399	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	11.31467	-6.13846	5.17620
y	-15.71630	9.98363	-5.73267
z	3.79037	-4.23643	-0.44606
μ [Debye]			19.66497

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1406.21582121	Eh
Final Single Point Energy	-1406.30555759
Nuclear Repulsion	1902.71144693	Eh
Zero point vibrational energy	0.31033623	Eh
Dispersion correction	-0.083686399	Eh


Total enthalpy	-1405.97226609	Eh
Final Gibbs free energy	-1406.03658488	Eh

Report data

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