/GSH GSH-H_tc_209_OptFreq

Title:	/GSH GSH-H_tc_209_OptFreq
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/302639
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_209_OptFreq
N	-2.187514	1.334758	-2.381651
H	-2.203752	1.396766	-3.388471
C	-3.464535	1.254372	-1.710913
H	-3.456429	1.784995	-0.756564
C	-3.891779	-0.185908	-1.447713
O	-3.148807	-1.130101	-1.488594
C	-0.999835	0.936085	-1.887760
C	-0.870997	0.788085	-0.364965
O	-0.045517	0.760310	-2.644602
N	0.178317	-0.158522	-0.059415
H	-1.785466	0.345265	0.023359
C	-0.702033	2.177144	0.276742
H	-0.105924	-1.115509	0.058794
H	0.158827	2.685153	-0.147433
H	-1.584879	2.778963	0.062936
O	-5.185811	-0.246521	-1.130844
H	-5.416730	-1.166598	-0.941270
H	-4.218025	1.746899	-2.323628
S	-0.405800	2.117437	2.053043
H	-1.649233	1.779676	2.416906
C	1.500081	0.096625	-0.120279
O	1.967670	1.216545	-0.301558
C	2.405307	-1.115548	-0.015234
H	2.783676	-1.161609	1.008564
H	1.860187	-2.039893	-0.205435
C	3.596250	-0.988143	-0.965796
H	4.208088	-1.886541	-0.882495
H	4.220035	-0.145733	-0.661311
C	3.275930	-0.826813	-2.452849
H	4.221638	-0.851640	-3.000239
N	2.638221	0.495683	-2.789106
H	2.975070	1.212701	-2.141861
H	2.828087	0.756249	-3.753791
C	2.428840	-1.958718	-3.028527
O	2.313394	-3.033706	-2.520013
O	1.877338	-1.594507	-4.196848
H	1.370545	-2.340287	-4.547451
H	1.592580	0.505445	-2.666386

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	1.444692
N1	C7	1.346644
N1	H2	1.008858
C3	C5	1.525194
C3	H4	1.091975
C3	H18	1.088921
C5	O16	1.333641
C5	O6	1.202156
C7	C8	1.535385
C7	O9	1.230622
C8	C12	1.539422
C8	N10	1.445851
C8	H11	1.087722
N10	C21	1.347540
N10	H13	1.005281
C12	S19	1.801822
C12	H15	1.089640
C12	H14	1.085853
O16	H17	0.967369
S19	H20	1.338882
C21	C23	1.516520
C21	O22	1.227079
C23	C26	1.529100
C23	H24	1.092450
C23	H25	1.089838
C26	C29	1.529692
C26	H28	1.091546
C26	H27	1.090139
C29	C34	1.526491
C29	N31	1.506233
C29	H30	1.092985
N31	H38	1.052863
N31	H32	1.022990
N31	H33	1.017134
C34	O36	1.342303
C34	O35	1.194786
O36	H37	0.967445

Total SCF energy

	Value	Units
Total Energy	-1406.24431774	Eh
Nuclear Repulsion	1906.79321826	Eh
Electronic Energy	-3313.03753600	Eh
One Electron Energy	-5698.03315336	Eh
Two Electron Energy	2384.99561736	Eh
Potential Energy	-2806.91789247	Eh
Kinetic Energy	1400.67357473	Eh
Virial Ratio	2.00397719
Dispersion correction	-0.081401289	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	5.12163	-4.81635	0.30528
y	2.07532	-2.06569	0.00963
z	-0.59003	-1.37004	-1.96007
μ [Debye]			5.04224

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1406.24431774	Eh
Final Single Point Energy	-1406.33216868
Nuclear Repulsion	1906.79321826	Eh
Zero point vibrational energy	0.31121051	Eh
Dispersion correction	-0.081401289	Eh


Total enthalpy	-1405.99607081	Eh
Final Gibbs free energy	-1406.06135641	Eh

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