/GSH GSH-H_tc_019_OptFreq

Title:	/GSH GSH-H_tc_019_OptFreq
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/302822
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_tc_019_OptFreq
N	-1.109749	1.642853	-2.267263
H	-1.698962	2.015461	-3.001781
C	0.289615	1.545931	-2.598568
H	0.935502	1.997641	-1.844995
C	0.530667	2.263799	-3.912396
O	-0.325804	2.781402	-4.572370
C	-1.711505	1.560174	-1.056772
C	-0.923288	1.111400	0.191971
O	-2.878780	1.845793	-0.889295
N	0.021573	0.006516	-0.006791
H	-1.706599	0.702763	0.830868
C	-0.359495	2.340122	0.906718
H	-0.407302	-0.903637	-0.038528
H	0.408002	2.839558	0.322943
H	-1.184934	3.036370	1.044140
O	1.828892	2.226938	-4.245030
H	1.929492	2.681798	-5.092448
H	0.620074	0.511022	-2.735693
S	0.388112	1.983686	2.513735
H	-0.744533	1.844921	3.211986
C	1.354628	0.020737	0.019033
O	2.037107	1.056948	0.027969
C	2.057149	-1.325529	0.060551
H	1.408595	-2.132713	-0.281091
H	2.884434	-1.265272	-0.649649
C	2.578317	-1.683600	1.468637
H	3.305098	-2.494052	1.370795
H	1.765073	-2.068026	2.083948
C	3.192889	-0.519940	2.252934
H	2.401600	0.164378	2.571390
N	4.121226	0.293224	1.411101
H	4.837361	-0.284714	0.973790
H	3.505335	0.762876	0.686908
C	3.973940	-0.968316	3.477750
O	5.112743	-0.636821	3.670822
O	3.239191	-1.736900	4.272765
H	3.764483	-1.983625	5.048179
H	4.612059	0.974790	1.990510

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	1.441311
N1	C7	1.354339
N1	H2	1.012682
C3	C5	1.516438
C3	H18	1.095008
C3	H4	1.090451
C5	O16	1.340669
C5	O6	1.198758
C7	C8	1.543387
C7	O9	1.213325
C8	C12	1.529210
C8	N10	1.467323
C8	H11	1.090298
N10	C21	1.333381
N10	H13	1.006638
C12	S19	1.807890
C12	H15	1.088575
C12	H14	1.085947
O16	H17	0.967024
S19	H20	1.337795
C21	C23	1.519109
C21	O22	1.240802
C23	C26	1.543547
C23	H25	1.091978
C23	H24	1.090361
C26	C29	1.531968
C26	H27	1.092985
C26	H28	1.089843
C29	C34	1.520282
C29	N31	1.493897
C29	H30	1.093546
N31	H33	1.060354
N31	H38	1.020374
N31	H32	1.018873
C34	O36	1.327639
C34	O35	1.201681
O36	H37	0.968541

Total SCF energy

	Value	Units
Total Energy	-1406.22838594	Eh
Nuclear Repulsion	1830.22507192	Eh
Electronic Energy	-3236.45345785	Eh
One Electron Energy	-5543.89345629	Eh
Two Electron Energy	2307.43999843	Eh
Potential Energy	-2806.87727609	Eh
Kinetic Energy	1400.64889015	Eh
Virial Ratio	2.00398351
Dispersion correction	-0.080186113	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	5.43641	-1.92069	3.51572
y	-7.05702	4.37960	-2.67742
z	2.85007	-1.23957	1.61050
μ [Debye]			11.95525

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1406.22838594	Eh
Final Single Point Energy	-1406.31368823
Nuclear Repulsion	1830.22507192	Eh
Zero point vibrational energy	0.31092925	Eh
Dispersion correction	-0.080186113	Eh


Total enthalpy	-1405.97861541	Eh
Final Gibbs free energy	-1406.04500085	Eh

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