/GSH GSH-H_cc_184_OptFreq

Title:	/GSH GSH-H_cc_184_OptFreq
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/303323
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_cc_184_OptFreq
N	-1.969256	-1.471689	2.436245
H	-1.801462	-1.789849	3.378484
C	-3.220021	-0.797337	2.181494
H	-3.688276	-1.138633	1.253579
C	-3.088392	0.718284	2.092921
O	-2.074025	1.301399	1.807539
C	-0.853282	-1.479402	1.665163
C	-0.964616	-0.980523	0.217650
O	0.208765	-1.908000	2.075650
N	0.024164	0.069745	-0.009701
H	-1.914528	-0.484518	0.045370
C	-0.915993	-2.165506	-0.749642
H	-0.343985	1.005286	0.101196
H	-0.030291	-2.779207	-0.616190
H	-1.769198	-2.809068	-0.526038
O	-4.257819	1.314574	2.325521
H	-4.145313	2.269219	2.217131
H	-3.918911	-1.046727	2.978023
S	-1.125442	-1.691773	-2.478660
H	-0.043327	-0.912250	-2.566969
C	1.357503	0.045992	-0.040068
O	1.975345	1.130728	-0.084974
C	2.173410	-1.226217	-0.054515
H	2.855246	-1.132063	0.794559
H	1.580511	-2.103069	0.166801
C	2.960546	-1.450385	-1.358321
H	2.290040	-1.772878	-2.154846
H	3.641987	-2.284265	-1.180127
C	3.778907	-0.273213	-1.905837
H	4.603564	-0.665976	-2.506282
N	4.351369	0.577207	-0.820328
H	3.464947	0.927537	-0.289394
H	4.995228	0.071811	-0.218718
C	3.066205	0.726525	-2.820571
O	3.448085	1.859020	-2.926609
O	2.059594	0.189878	-3.507529
H	1.719259	0.861670	-4.116682
H	4.813816	1.387607	-1.235524

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	1.443628
N1	C7	1.356475
N1	H2	1.008561
C3	C5	1.523902
C3	H4	1.093971
C3	H18	1.088623
C5	O16	1.333126
C5	O6	1.204328
C7	C8	1.535112
C7	O9	1.216610
C8	C12	1.530426
C8	N10	1.460287
C8	H11	1.085373
N10	C21	1.333896
N10	H13	1.011469
C12	S19	1.804936
C12	H15	1.091847
C12	H14	1.085775
O16	H17	0.967343
S19	H20	1.336573
C21	C23	1.511433
C21	O22	1.249159
C23	C26	1.539397
C23	H24	1.093020
C23	H25	1.081378
C26	C29	1.534673
C26	H28	1.091545
C26	H27	1.089969
C29	C34	1.531064
C29	N31	1.493070
C29	H30	1.093095
N31	H32	1.091039
N31	H38	1.021270
N31	H33	1.015832
C34	O36	1.331603
C34	O35	1.199842
O36	H37	0.968607

Total SCF energy

	Value	Units
Total Energy	-1406.23294570	Eh
Nuclear Repulsion	1871.16021096	Eh
Electronic Energy	-3277.39315665	Eh
One Electron Energy	-5626.68929169	Eh
Two Electron Energy	2349.29613504	Eh
Potential Energy	-2806.87779010	Eh
Kinetic Energy	1400.64484440	Eh
Virial Ratio	2.00398966
Dispersion correction	-0.081777734	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	7.02760	-5.04779	1.97981
y	-6.09446	5.90286	-0.19160
z	0.04269	-0.25191	-0.20922
μ [Debye]			5.08368

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1406.2329457	Eh
Final Single Point Energy	-1406.31942115
Nuclear Repulsion	1871.16021096	Eh
Zero point vibrational energy	0.3107309	Eh
Dispersion correction	-0.081777734	Eh


Total enthalpy	-1405.98564077	Eh
Final Gibbs free energy	-1406.05150865	Eh

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