/GSH GSH-H_tc_282_OptFreq

Title:	/GSH GSH-H_tc_282_OptFreq
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/302571
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_282_OptFreq
N	-1.769701	0.495043	2.296788
H	-2.026094	0.799069	3.223679
C	-2.436871	-0.685245	1.798952
H	-3.417997	-0.789815	2.268033
C	-1.622607	-1.927236	2.112221
O	-1.122127	-2.641345	1.250745
C	-1.244298	1.528828	1.547650
C	-0.820316	1.289208	0.085391
O	-1.059123	2.609720	2.051386
N	-0.054481	0.068392	-0.101142
H	-0.145588	2.124054	-0.097884
C	-1.974490	1.344756	-0.929730
H	-0.536748	-0.773957	-0.361055
H	-1.598100	1.734923	-1.874164
H	-2.356476	0.342415	-1.138743
O	-1.476173	-2.136053	3.402726
H	-0.895605	-2.897896	3.578175
H	-2.594615	-0.635852	0.726717
S	-3.426862	2.271521	-0.387692
H	-2.788065	3.397068	-0.046121
C	1.262302	-0.013554	0.237579
O	1.924218	0.926528	0.614674
C	1.839036	-1.427025	0.222647
H	1.173289	-2.092725	-0.331828
H	2.807890	-1.407180	-0.276658
C	1.982168	-1.834856	1.695149
H	1.104924	-1.490059	2.247905
H	2.838917	-1.321526	2.131384
C	2.147907	-3.337067	1.958694
H	3.130006	-3.703663	1.660873
N	1.103038	-4.127283	1.224057
H	0.163591	-3.646857	1.308895
H	1.334847	-4.198876	0.235489
C	1.897490	-3.579475	3.438287
O	0.807221	-3.894275	3.857736
O	2.969608	-3.356145	4.168777
H	2.756195	-3.452024	5.109762
H	1.014517	-5.068937	1.604507

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	1.444312
N1	C7	1.380568
N1	H2	1.008611
C3	C5	1.517796
C3	H4	1.092511
C3	H18	1.084901
C5	O16	1.315466
C5	O6	1.225795
C7	C8	1.541227
C7	O9	1.206800
C8	C12	1.538075
C8	N10	1.453165
C8	H11	1.088952
N10	C21	1.362118
N10	H13	1.004832
C12	S19	1.806124
C12	H15	1.092834
C12	H14	1.088970
O16	H17	0.973779
S19	H20	1.338502
C21	C23	1.526678
C21	O22	1.209995
C23	C26	1.534625
C23	H24	1.092620
C23	H25	1.090127
C26	C29	1.534133
C26	H27	1.092694
C26	H28	1.089875
C29	C34	1.520087
C29	N31	1.501960
C29	H30	1.089774
N31	H32	1.058569
N31	H38	1.019456
N31	H33	1.017904
C34	O36	1.316408
C34	O35	1.209844
O36	H37	0.969634

Total SCF energy

	Value	Units
Total Energy	-1406.21297075	Eh
Nuclear Repulsion	1892.75220008	Eh
Electronic Energy	-3298.96517083	Eh
One Electron Energy	-5668.38478683	Eh
Two Electron Energy	2369.41961600	Eh
Potential Energy	-2806.83519962	Eh
Kinetic Energy	1400.62222886	Eh
Virial Ratio	2.00399161
Dispersion correction	-0.082690225	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	4.21500	-2.52405	1.69096
y	-8.66095	2.74719	-5.91376
z	-5.61549	5.66617	0.05068
μ [Debye]			15.63452

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1406.21297075	Eh
Final Single Point Energy	-1406.30138549
Nuclear Repulsion	1892.75220008	Eh
Zero point vibrational energy	0.31103454	Eh
Dispersion correction	-0.082690225	Eh


Total enthalpy	-1405.96554696	Eh
Final Gibbs free energy	-1406.03108744	Eh

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