/GSH GSH-H_ct_163_OptFreq

Title:	/GSH GSH-H_ct_163_OptFreq
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/302971
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_163_OptFreq
N	-1.164064	-0.808099	-2.772801
H	-1.700340	0.022861	-2.581575
C	-0.604046	-1.031127	-4.082549
H	-1.023009	-0.312062	-4.787875
C	0.905434	-0.841186	-4.039827
O	1.459850	-0.133576	-3.219960
C	-0.688886	-1.562382	-1.757793
C	-0.900961	-1.080407	-0.310827
O	-0.009221	-2.555227	-1.967283
N	-0.005625	0.041478	-0.036130
H	-0.608180	-1.932901	0.303169
C	-2.337473	-0.721439	0.071682
H	-0.400309	0.972042	-0.059027
H	-3.000342	-1.505540	-0.290911
H	-2.408477	-0.672298	1.157371
O	1.535985	-1.510249	-4.985060
H	2.493283	-1.418301	-4.855597
H	-0.817128	-2.035099	-4.447062
S	-2.845939	0.884070	-0.624694
H	-4.144683	0.783145	-0.329396
C	1.342689	0.033353	-0.047209
O	1.962597	1.100950	-0.039762
C	2.063734	-1.302898	-0.024737
H	1.696003	-1.858230	0.842086
H	1.766627	-1.896277	-0.890773
C	3.581631	-1.161911	0.087165
H	4.003203	-2.102934	0.438252
H	3.830398	-0.400916	0.827845
C	4.313809	-0.816115	-1.215319
H	5.365400	-0.643465	-0.976116
N	3.772470	0.427781	-1.841382
H	3.058851	0.189626	-2.562003
H	3.251372	0.966256	-1.105829
C	4.288811	-1.916562	-2.271883
O	4.022429	-1.719464	-3.430742
O	4.632931	-3.090866	-1.763206
H	4.636833	-3.753567	-2.468997
H	4.497018	0.989448	-2.278377

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	1.441805
N1	C7	1.350918
N1	H2	1.007300
C3	C5	1.521983
C3	H4	1.090903
C3	H18	1.089143
C5	O16	1.318600
C5	O6	1.216664
C7	C8	1.539801
C7	O9	1.221299
C8	C12	1.529293
C8	N10	1.461407
C8	H11	1.090623
N10	C21	1.348384
N10	H13	1.011063
C12	S19	1.822399
C12	H15	1.089118
C12	H14	1.088891
O16	H17	0.970379
S19	H20	1.335711
C21	C23	1.518545
C21	O22	1.234546
C23	C26	1.528532
C23	H24	1.093161
C23	H25	1.091050
C26	C29	1.533664
C26	H28	1.090690
C26	H27	1.089270
C29	C34	1.525758
C29	N31	1.494082
C29	H30	1.092186
N31	H33	1.050017
N31	H32	1.041760
N31	H38	1.015581
C34	O36	1.325202
C34	O35	1.205305
O36	H37	0.968157

Total SCF energy

	Value	Units
Total Energy	-1406.25249000	Eh
Nuclear Repulsion	1953.12272586	Eh
Electronic Energy	-3359.37521586	Eh
One Electron Energy	-5790.27789806	Eh
Two Electron Energy	2430.90268220	Eh
Potential Energy	-2806.92814891	Eh
Kinetic Energy	1400.67565891	Eh
Virial Ratio	2.00398153
Dispersion correction	-0.084471767	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	1.52309	-0.11213	1.41096
y	-0.50350	0.66333	0.15983
z	5.74979	-5.51038	0.23941
μ [Debye]			3.66024

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1406.25249	Eh
Final Single Point Energy	-1406.34353367
Nuclear Repulsion	1953.12272586	Eh
Zero point vibrational energy	0.31112163	Eh
Dispersion correction	-0.084471767	Eh


Total enthalpy	-1406.00812226	Eh
Final Gibbs free energy	-1406.07205801	Eh

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