/GSH GSH-H_cc_299_OptFreq

Title:	/GSH GSH-H_cc_299_OptFreq
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/303209
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_299_OptFreq
N	-2.549646	-1.843987	-1.747057
H	-3.230015	-1.555440	-2.433061
C	-2.151120	-3.228862	-1.743224
H	-2.037924	-3.614765	-0.725489
C	-0.837633	-3.495133	-2.469077
O	0.053235	-2.693441	-2.591526
C	-1.952042	-0.807533	-1.107292
C	-0.893802	-1.123045	-0.041325
O	-2.274773	0.347982	-1.295820
N	0.015719	0.005321	-0.026018
H	-0.341265	-2.023857	-0.279218
C	-1.598716	-1.291407	1.311658
H	-0.432085	0.910660	-0.113405
H	-2.199734	-0.410421	1.535223
H	-2.281045	-2.141651	1.264882
O	-0.779598	-4.753968	-2.907712
H	0.079252	-4.896132	-3.328879
H	-2.938510	-3.823616	-2.202715
S	-0.464498	-1.627093	2.678266
H	-0.117294	-0.357567	2.915111
C	1.343323	0.004043	-0.053923
O	1.946093	1.099747	-0.039966
C	2.078302	-1.319501	-0.098036
H	1.926646	-1.816313	0.864682
H	1.596326	-1.945901	-0.850457
C	3.567013	-1.252163	-0.446908
H	3.709064	-0.785738	-1.426686
H	3.927216	-2.276951	-0.534104
C	4.472181	-0.558523	0.576700
H	4.114422	-0.767032	1.588002
N	4.420432	0.920521	0.391764
H	4.973788	1.203831	-0.414137
H	3.347181	1.136671	0.203665
C	5.899871	-1.096243	0.507645
O	6.153895	-2.262247	0.527923
O	6.810237	-0.108823	0.439854
H	7.692568	-0.506564	0.417500
H	4.783050	1.424349	1.196764

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	1.441082
N1	C7	1.356712
N1	H2	1.008347
C3	C5	1.524143
C3	H4	1.094312
C3	H18	1.088507
C5	O16	1.334329
C5	O6	1.204720
C7	C8	1.534831
C7	O9	1.214460
C8	C12	1.534866
C8	N10	1.449370
C8	H11	1.083214
N10	C21	1.327898
N10	H13	1.013806
C12	S19	1.807416
C12	H15	1.091181
C12	H14	1.089651
O16	H17	0.967065
S19	H20	1.337289
C21	C23	1.514566
C21	O22	1.250637
C23	C26	1.530525
C23	H24	1.093914
C23	H25	1.091245
C26	C29	1.532396
C26	H27	1.094393
C26	H28	1.089743
C29	C34	1.527158
C29	N31	1.491459
C29	H30	1.092794
N31	H33	1.110842
N31	H32	1.017813
N31	H38	1.016543
C34	O36	1.344753
C34	O35	1.193526
O36	H37	0.968094

Total SCF energy

	Value	Units
Total Energy	-1406.24500040	Eh
Nuclear Repulsion	1796.99579352	Eh
Electronic Energy	-3203.24079392	Eh
One Electron Energy	-5478.48913385	Eh
Two Electron Energy	2275.24833993	Eh
Potential Energy	-2806.88873705	Eh
Kinetic Energy	1400.64373665	Eh
Virial Ratio	2.00399906
Dispersion correction	-0.078173172	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	2.44706	0.14413	2.59119
y	0.58922	-0.24368	0.34554
z	1.63802	-1.43490	0.20312
μ [Debye]			6.66461

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1406.2450004	Eh
Final Single Point Energy	-1406.32744224
Nuclear Repulsion	1796.99579352	Eh
Zero point vibrational energy	0.30904539	Eh
Dispersion correction	-0.078173172	Eh


Total enthalpy	-1405.99503946	Eh
Final Gibbs free energy	-1406.06177295	Eh

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