/GSH GSH-H_ct_004_OptFreq

Title:	/GSH GSH-H_ct_004_OptFreq
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/303129
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_ct_004_OptFreq
N	-0.884566	-1.773363	1.953731
H	-0.794535	-0.806967	2.214948
C	-1.052531	-2.784786	2.961452
H	-0.985234	-2.329136	3.951111
C	-0.015705	-3.890155	2.908914
O	1.068929	-3.843060	2.362682
C	-1.021906	-2.107383	0.645803
C	-1.070667	-0.937178	-0.346280
O	-1.112006	-3.269080	0.293774
N	-0.004493	0.036434	-0.124684
H	-2.005017	-0.414095	-0.125931
C	-1.154421	-1.444157	-1.787041
H	-0.234258	0.987580	-0.374707
H	-1.058568	-0.598208	-2.464716
H	-0.338004	-2.133994	-1.998832
O	-0.428081	-4.941013	3.601644
H	0.256092	-5.623224	3.595669
H	-2.030853	-3.264163	2.886251
S	-2.715098	-2.304023	-2.122944
H	-3.259641	-1.338587	-2.871343
C	1.350134	-0.195810	-0.225783
O	2.127936	0.698149	-0.469339
C	1.819353	-1.602025	0.108121
H	1.694741	-1.709083	1.187769
H	1.161039	-2.338834	-0.353178
C	3.269376	-1.839331	-0.286712
H	3.861353	-0.955505	-0.050932
H	3.357702	-2.000887	-1.363781
C	3.884576	-3.015352	0.453978
H	4.826408	-3.313797	-0.012194
N	2.987145	-4.232206	0.417050
H	2.143845	-4.084295	1.008479
H	2.695042	-4.440502	-0.536710
C	4.194506	-2.716293	1.923497
O	4.262492	-1.623401	2.391475
O	4.420463	-3.864008	2.592195
H	4.653125	-3.650262	3.506641
H	3.473950	-5.042184	0.800331

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	1.437599
N1	C7	1.356874
N1	H2	1.005117
C3	C5	1.516446
C3	H18	1.092049
C3	H4	1.091591
C5	O16	1.324474
C5	O6	1.215326
C7	C8	1.534922
C7	O9	1.217203
C8	C12	1.529652
C8	N10	1.460737
C8	H11	1.093243
N10	C21	1.378105
N10	H13	1.009942
C12	S19	1.813260
C12	H15	1.089618
C12	H14	1.088146
O16	H17	0.966199
S19	H20	1.337421
C21	C23	1.519572
C21	O22	1.209735
C23	C26	1.521438
C23	H24	1.092076
C23	H25	1.090441
C26	C29	1.519907
C26	H28	1.092694
C26	H27	1.089577
C29	C34	1.531332
C29	N31	1.512442
C29	H30	1.092444
N31	H32	1.040587
N31	H38	1.019778
N31	H33	1.019004
C34	O36	1.347391
C34	O35	1.190814
O36	H37	0.967487

Total SCF energy

	Value	Units
Total Energy	-1406.23047505	Eh
Nuclear Repulsion	1895.96199086	Eh
Electronic Energy	-3302.19246591	Eh
One Electron Energy	-5675.82611840	Eh
Two Electron Energy	2373.63365248	Eh
Potential Energy	-2807.70825288	Eh
Kinetic Energy	1401.47777783	Eh
Virial Ratio	2.00339120
Dispersion correction	-0.081319484	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	2.94636	-1.10244	1.84392
y	-1.16449	-1.26147	-2.42596
z	-3.49198	4.52830	1.03632
μ [Debye]			8.18100

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1406.23047505	Eh
Final Single Point Energy	-1406.31179388
Nuclear Repulsion	1895.96199086	Eh
Zero point vibrational energy	0.31032204	Eh
Dispersion correction	-0.081319484	Eh


Total enthalpy	-1405.97869997	Eh
Final Gibbs free energy	-1406.05002609	Eh

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