/GSH GSH-H_tc_021_OptFreq

Title:	/GSH GSH-H_tc_021_OptFreq
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/302820
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_021_OptFreq
N	-1.107345	1.781500	2.368684
H	-1.718325	1.711123	3.169104
C	0.236323	2.254347	2.600721
H	0.801870	2.310844	1.676050
C	1.010190	1.365151	3.561323
O	2.171624	1.040271	3.425526
C	-1.621937	1.208459	1.243413
C	-0.785292	1.231561	-0.046065
O	-2.709896	0.671235	1.251497
N	0.037680	0.019782	-0.057995
H	-0.107312	2.079005	-0.075868
C	-1.695470	1.287955	-1.267335
H	-0.443677	-0.864737	-0.094006
H	-1.081651	1.250171	-2.167870
H	-2.383079	0.443941	-1.276465
O	0.277336	0.993365	4.604317
H	0.818859	0.464002	5.206057
H	0.218004	3.255905	3.043099
S	-2.622607	2.835375	-1.338586
H	-3.559587	2.484168	-0.451159
C	1.373271	0.035515	-0.037940
O	2.011295	1.097881	-0.004211
C	2.084294	-1.302779	-0.032734
H	1.362485	-2.115953	-0.115398
H	2.707242	-1.341836	-0.930152
C	2.930970	-1.536283	1.231601
H	3.153527	-2.601182	1.294404
H	2.356553	-1.281860	2.124666
C	4.282374	-0.818740	1.307536
H	4.809141	-1.173904	2.196489
N	4.143649	0.658594	1.418739
H	5.038084	1.112575	1.237324
H	3.427554	0.977455	0.703953
C	5.200161	-1.075343	0.116757
O	5.798897	-0.196932	-0.441292
O	5.265170	-2.369376	-0.186576
H	5.896473	-2.488400	-0.911120
H	3.746363	0.927262	2.325048

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	1.443215
N1	C7	1.363604
N1	H2	1.009416
C3	C5	1.520624
C3	H18	1.095058
C3	H4	1.085381
C5	O16	1.327831
C5	O6	1.213638
C7	C8	1.537290
C7	O9	1.213396
C8	C12	1.524173
C8	N10	1.464866
C8	H11	1.085682
N10	C21	1.335834
N10	H13	1.007658
C12	S19	1.805317
C12	H14	1.090488
C12	H15	1.088691
O16	H17	0.967245
S19	H20	1.337462
C21	C23	1.515458
C21	O22	1.239691
C23	C26	1.539457
C23	H25	1.093137
C23	H24	1.090456
C26	C29	1.531968
C26	H28	1.091902
C26	H27	1.089718
C29	C34	1.525166
C29	N31	1.487994
C29	H30	1.092640
N31	H33	1.060841
N31	H38	1.025385
N31	H32	1.019325
C34	O36	1.330698
C34	O35	1.200629
O36	H37	0.968336

Total SCF energy

	Value	Units
Total Energy	-1406.25197200	Eh
Nuclear Repulsion	1847.91639125	Eh
Electronic Energy	-3254.16836325	Eh
One Electron Energy	-5579.33331865	Eh
Two Electron Energy	2325.16495539	Eh
Potential Energy	-2806.91544850	Eh
Kinetic Energy	1400.66347649	Eh
Virial Ratio	2.00398989
Dispersion correction	-0.079742555	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	4.76488	-1.61110	3.15379
y	-5.24177	3.42624	-1.81552
z	1.29266	0.29408	1.58674
μ [Debye]			10.09073

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1406.251972	Eh
Final Single Point Energy	-1406.33692728
Nuclear Repulsion	1847.91639125	Eh
Zero point vibrational energy	0.31122613	Eh
Dispersion correction	-0.079742555	Eh


Total enthalpy	-1406.00164337	Eh
Final Gibbs free energy	-1406.06731991	Eh

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