/GSH GSH-H_ct_103_OptFreq

Title:	/GSH GSH-H_ct_103_OptFreq
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/303030
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_103_OptFreq
N	-1.062513	-3.126837	-1.579256
H	-1.792947	-3.377446	-0.935247
C	-0.950159	-3.878912	-2.810542
H	0.088578	-3.912106	-3.133475
C	-1.756828	-3.327535	-3.978340
O	-1.600865	-3.694516	-5.106015
C	-0.499886	-1.900382	-1.484736
C	-0.927644	-1.089449	-0.248107
O	0.277114	-1.459387	-2.309154
N	-0.025271	0.019102	-0.022188
H	-0.961777	-1.744614	0.628495
C	-2.339497	-0.543179	-0.525674
H	-0.447761	0.937309	0.025949
H	-2.334207	-0.012662	-1.480030
H	-3.040038	-1.369910	-0.625066
O	-2.677603	-2.417450	-3.601893
H	-3.146633	-2.145567	-4.402548
H	-1.279617	-4.903698	-2.637502
S	-2.941981	0.651893	0.685062
H	-2.933635	-0.166626	1.745021
C	1.305616	0.014206	-0.010714
O	1.921210	1.097190	-0.009705
C	2.074073	-1.287224	0.078592
H	2.525255	-1.300764	1.076211
H	1.412081	-2.147250	0.030834
C	3.156587	-1.428901	-1.004437
H	2.769327	-1.078867	-1.964048
H	3.383026	-2.488196	-1.126455
C	4.491179	-0.740677	-0.689002
H	4.860098	-1.066287	0.284505
N	4.356691	0.742999	-0.671085
H	4.519299	1.088173	-1.621313
H	3.345136	1.001577	-0.334179
C	5.524857	-1.075052	-1.759783
O	5.894671	-0.269670	-2.571604
O	5.921578	-2.340329	-1.685572
H	6.553219	-2.514868	-2.398470
H	5.057476	1.178367	-0.076471

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	1.447172
N1	C7	1.352655
N1	H2	1.005528
C3	C5	1.522657
C3	H18	1.090262
C3	H4	1.088284
C5	O16	1.348256
C5	O6	1.196098
C7	C8	1.539429
C7	O9	1.215677
C8	C12	1.539085
C8	N10	1.447136
C8	H11	1.094914
N10	C21	1.330945
N10	H13	1.011889
C12	S19	1.804734
C12	H14	1.091912
C12	H15	1.088173
O16	H17	0.966932
S19	H20	1.339237
C21	C23	1.514009
C21	O22	1.245717
C23	C26	1.537810
C23	H24	1.094985
C23	H25	1.086351
C26	C29	1.534369
C26	H27	1.092404
C26	H28	1.090077
C29	C34	1.525408
C29	N31	1.489867
C29	H30	1.090797
N31	H33	1.097092
N31	H32	1.023973
N31	H38	1.016962
C34	O36	1.328089
C34	O35	1.201855
O36	H37	0.968327

Total SCF energy

	Value	Units
Total Energy	-1406.24681079	Eh
Nuclear Repulsion	1778.93977534	Eh
Electronic Energy	-3185.18658613	Eh
One Electron Energy	-5442.33510215	Eh
Two Electron Energy	2257.14851602	Eh
Potential Energy	-2806.89048726	Eh
Kinetic Energy	1400.64367646	Eh
Virial Ratio	2.00400040
Dispersion correction	-0.078021756	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	4.08560	-1.78114	2.30446
y	-2.62147	2.32684	-0.29463
z	6.99698	-4.62076	2.37622
μ [Debye]			8.44695

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1406.24681079	Eh
Final Single Point Energy	-1406.32947869
Nuclear Repulsion	1778.93977534	Eh
Zero point vibrational energy	0.30941557	Eh
Dispersion correction	-0.078021756	Eh


Total enthalpy	-1405.99607105	Eh
Final Gibbs free energy	-1406.06267247	Eh

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