/GSH GSH-H_tt_288_OptFreq

Title:	/GSH GSH-H_tt_288_OptFreq
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/302200
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_288_OptFreq
N	-1.281071	2.597669	2.210832
H	-1.931564	3.020208	1.558884
C	-1.545115	2.768065	3.619582
H	-0.631104	2.659784	4.201373
C	-2.558581	1.735501	4.098223
O	-3.084091	0.920569	3.389199
C	-0.616509	1.522085	1.777140
C	-0.764602	1.202871	0.276604
O	0.056096	0.813533	2.532796
N	0.051341	0.055921	-0.056975
H	-0.402462	2.059769	-0.293309
C	-2.226274	0.895468	-0.098244
H	-0.376685	-0.852875	0.000790
H	-2.237619	0.361740	-1.047747
H	-2.684286	0.256580	0.659625
O	-2.786661	1.863011	5.408559
H	-3.447267	1.206206	5.667601
H	-1.940225	3.767148	3.802215
S	-3.310406	2.334908	-0.226697
H	-2.761303	2.850592	-1.333919
C	1.397397	0.129700	0.000398
O	1.984673	1.200511	0.116696
C	2.146802	-1.188943	-0.055575
H	1.497458	-2.015009	0.244550
H	2.429241	-1.366205	-1.096240
C	3.412900	-1.165497	0.798610
H	4.094586	-0.393567	0.433364
H	3.928483	-2.120359	0.703084
C	3.168857	-0.951961	2.294894
H	2.375862	-1.616102	2.648573
N	2.728842	0.450530	2.604407
H	3.123756	0.760409	3.491066
H	3.010779	1.080845	1.845947
C	4.417276	-1.328126	3.094006
O	5.026497	-2.335257	2.903340
O	4.716259	-0.418211	4.041092
H	5.492629	-0.725084	4.530558
H	1.683521	0.535560	2.631272

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	1.443375
N1	C7	1.336642
N1	H2	1.013270
C3	C5	1.523942
C3	H18	1.089786
C3	H4	1.088863
C5	O16	1.336136
C5	O6	1.201245
C7	C8	1.541245
C7	O9	1.235095
C8	C12	1.539965
C8	N10	1.446559
C8	H11	1.090972
N10	C21	1.349297
N10	H13	1.006207
C12	S19	1.806607
C12	H15	1.091933
C12	H14	1.089289
O16	H17	0.966900
S19	H20	1.339173
C21	C23	1.517748
C21	O22	1.226807
C23	C26	1.527477
C23	H25	1.092784
C23	H24	1.092752
C26	C29	1.531019
C26	H27	1.092692
C26	H28	1.089363
C29	C34	1.529258
C29	N31	1.502129
C29	H30	1.093167
N31	H38	1.049118
N31	H33	1.025693
N31	H32	1.018895
C34	O36	1.346963
C34	O35	1.192400
O36	H37	0.967728

Total SCF energy

	Value	Units
Total Energy	-1406.25725617	Eh
Nuclear Repulsion	1822.22432043	Eh
Electronic Energy	-3228.48157660	Eh
One Electron Energy	-5528.69831372	Eh
Two Electron Energy	2300.21673713	Eh
Potential Energy	-2806.93116827	Eh
Kinetic Energy	1400.67391210	Eh
Virial Ratio	2.00398618
Dispersion correction	-0.079823374	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	5.06347	-3.65002	1.41345
y	-2.36273	2.22215	-0.14058
z	-4.30779	4.82783	0.52004
μ [Debye]			3.84480

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1406.25725617	Eh
Final Single Point Energy	-1406.34184036
Nuclear Repulsion	1822.22432043	Eh
Zero point vibrational energy	0.31089142	Eh
Dispersion correction	-0.079823374	Eh


Total enthalpy	-1406.00696939	Eh
Final Gibbs free energy	-1406.07267723	Eh

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