/GSH GSH-H_cc_177_OptFreq

Title:	/GSH GSH-H_cc_177_OptFreq
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/303330
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_177_OptFreq
N	-1.277616	-1.863985	-2.032863
H	-1.365220	-2.676590	-2.624860
C	-1.164738	-0.579448	-2.684042
H	-1.705684	-0.623351	-3.630953
C	0.278112	-0.199603	-2.980338
O	1.217905	-0.941427	-2.869299
C	-1.077352	-2.172013	-0.742970
C	-0.888067	-1.074902	0.314880
O	-1.124224	-3.352001	-0.378456
N	0.008739	0.008383	-0.041240
H	-0.526099	-1.605709	1.197126
C	-2.287293	-0.533439	0.655300
H	-0.336557	0.938433	0.157913
H	-2.740329	-0.061543	-0.218087
H	-2.927077	-1.367838	0.938719
O	0.352883	1.067951	-3.385156
H	1.279680	1.284869	-3.556384
H	-1.623216	0.215687	-2.102255
S	-2.294277	0.737487	1.936164
H	-1.881071	-0.046395	2.939801
C	1.382631	-0.042565	-0.048633
O	2.051771	0.966046	-0.076677
C	2.038339	-1.413136	-0.025280
H	1.381383	-2.166102	-0.456026
H	2.899086	-1.332449	-0.690573
C	2.457598	-1.778230	1.407345
H	1.646518	-1.578500	2.108067
H	3.301855	-1.163691	1.728245
C	2.787447	-3.264508	1.560532
H	2.956493	-3.528616	2.603481
N	4.002896	-3.660408	0.759040
H	3.621655	-4.317401	0.041392
H	4.435942	-2.862361	0.296498
C	1.651237	-4.096924	0.949728
O	1.869591	-4.792820	-0.016559
O	0.505105	-3.859020	1.522868
H	-0.248340	-3.916084	0.853461
H	4.709025	-4.137377	1.315665

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	1.444580
N1	C7	1.341198
N1	H2	1.009189
C3	C5	1.521147
C3	H4	1.091417
C3	H18	1.086700
C5	O16	1.332727
C5	O6	1.202432
C7	C8	1.535750
C7	O9	1.235896
C8	C12	1.538474
C8	N10	1.450720
C8	H11	1.091391
N10	C21	1.374856
N10	H13	1.011872
C12	S19	1.804415
C12	H14	1.091207
C12	H15	1.088977
O16	H17	0.967122
S19	H20	1.338842
C21	C23	1.519527
C21	O22	1.210715
C23	C26	1.536713
C23	H25	1.090876
C23	H24	1.088160
C26	C29	1.530127
C26	H28	1.092431
C26	H27	1.090300
C29	C34	1.535243
C29	N31	1.508788
C29	H30	1.089069
N31	H32	1.044990
N31	H33	1.018996
N31	H38	1.017816
C34	O36	1.303344
C34	O35	1.210645
O36	H37	1.009476

Total SCF energy

	Value	Units
Total Energy	-1406.21693941	Eh
Nuclear Repulsion	1932.62789807	Eh
Electronic Energy	-3338.84483748	Eh
One Electron Energy	-5748.94275599	Eh
Two Electron Energy	2410.09791851	Eh
Potential Energy	-2806.84308448	Eh
Kinetic Energy	1400.62614506	Eh
Virial Ratio	2.00399164
Dispersion correction	-0.084543555	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	5.75010	-2.72038	3.02972
y	-3.19457	1.19053	-2.00404
z	3.88664	-2.96924	0.91740
μ [Debye]			9.52309

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1406.21693941	Eh
Final Single Point Energy	-1406.30710096
Nuclear Repulsion	1932.62789807	Eh
Zero point vibrational energy	0.31017274	Eh
Dispersion correction	-0.084543555	Eh


Total enthalpy	-1405.97374721	Eh
Final Gibbs free energy	-1406.03887959	Eh

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