/GSH GSH-H_tt_072_OptFreq

Title:	/GSH GSH-H_tt_072_OptFreq
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/302407
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_tt_072_OptFreq
N	-3.275867	1.441059	-0.235205
H	-3.040119	2.413088	-0.333902
C	-4.643557	1.046563	-0.468347
H	-4.863850	0.131374	0.080497
C	-4.909566	0.797590	-1.945159
O	-4.104581	0.959869	-2.823874
C	-2.290881	0.520868	-0.331526
C	-0.860866	1.072756	-0.375114
O	-2.499466	-0.677595	-0.384371
N	-0.005286	-0.087501	-0.223469
H	-0.705164	1.753975	0.466203
C	-0.591107	1.834074	-1.685755
H	-0.500472	-0.965513	-0.333786
H	-1.317251	2.637177	-1.807489
H	0.393651	2.293517	-1.624307
O	-6.163825	0.383208	-2.140462
H	-6.291881	0.239766	-3.087885
H	-5.322083	1.821133	-0.110765
S	-0.570893	0.796049	-3.159818
H	-1.892701	0.587795	-3.228266
C	1.310008	-0.046487	-0.138171
O	1.929709	1.035528	-0.040911
C	2.031041	-1.378825	-0.194292
H	1.362765	-2.160178	0.169251
H	2.200450	-1.599635	-1.253529
C	3.341274	-1.439535	0.601730
H	3.594594	-2.487187	0.762796
H	3.204899	-0.995859	1.590877
C	4.566144	-0.796447	-0.058308
H	5.452971	-1.040072	0.530079
N	4.447157	0.687462	-0.152815
H	4.830660	0.984273	-1.055796
H	3.372849	0.941501	-0.110587
C	4.821871	-1.294322	-1.478019
O	4.979982	-0.547856	-2.407302
O	4.858104	-2.619893	-1.536808
H	5.054685	-2.890456	-2.445649
H	4.938330	1.160601	0.599591

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	1.442414
N1	C7	1.351380
N1	H2	1.005066
C3	C5	1.521092
C3	H18	1.090056
C3	H4	1.089647
C5	O16	1.335298
C5	O6	1.202695
C7	C8	1.533435
C7	O9	1.217626
C8	C12	1.539531
C8	N10	1.449555
C8	H11	1.093671
N10	C21	1.318695
N10	H13	1.014043
C12	S19	1.802988
C12	H14	1.089531
C12	H15	1.088399
O16	H17	0.966739
S19	H20	1.339862
C21	C23	1.515969
C21	O22	1.250698
C23	C26	1.534290
C23	H25	1.095189
C23	H24	1.090536
C26	C29	1.532814
C26	H28	1.092638
C26	H27	1.089811
C29	C34	1.526059
C29	N31	1.491669
C29	H30	1.091794
N31	H33	1.104743
N31	H32	1.024961
N31	H38	1.015493
C34	O36	1.327369
C34	O35	1.202405
O36	H37	0.968422

Total SCF energy

	Value	Units
Total Energy	-1406.26058599	Eh
Nuclear Repulsion	1796.55226932	Eh
Electronic Energy	-3202.81285530	Eh
One Electron Energy	-5478.60732623	Eh
Two Electron Energy	2275.79447093	Eh
Potential Energy	-2806.93022863	Eh
Kinetic Energy	1400.66964264	Eh
Virial Ratio	2.00399162
Dispersion correction	-0.078310098	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	8.40765	-4.82536	3.58230
y	0.56554	-0.55260	0.01294
z	8.34368	-6.20166	2.14202
μ [Debye]			10.60915

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1406.26058599	Eh
Final Single Point Energy	-1406.34403592
Nuclear Repulsion	1796.55226932	Eh
Zero point vibrational energy	0.30954571	Eh
Dispersion correction	-0.078310098	Eh


Total enthalpy	-1406.01075913	Eh
Final Gibbs free energy	-1406.07667622	Eh

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