/GSH GSH-H_tt_306_OptFreq

Title:	/GSH GSH-H_tt_306_OptFreq
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/302182
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_306_OptFreq
N	0.245098	2.362752	-1.906464
H	1.074190	2.255476	-1.340032
C	0.450434	2.397420	-3.333123
H	1.156429	3.183673	-3.604092
C	0.985312	1.064876	-3.836063
O	1.279091	0.130704	-3.131114
C	-0.876628	1.746471	-1.436750
C	-0.787052	1.213564	0.004645
O	-1.872468	1.549777	-2.096764
N	0.064692	0.021475	0.005741
H	-1.789417	0.862485	0.243551
C	-0.365545	2.244179	1.054178
H	-0.395067	-0.863764	-0.126681
H	0.506646	2.811872	0.749405
H	-1.201464	2.922564	1.216418
O	1.107642	1.061947	-5.165641
H	1.443950	0.198501	-5.439764
H	-0.492068	2.608667	-3.836267
S	-0.002582	1.375877	2.613444
H	0.147737	2.468033	3.371215
C	1.404958	0.045525	0.009520
O	2.061988	1.087133	0.023906
C	2.095578	-1.295280	0.129481
H	1.653024	-1.848623	0.964379
H	1.881347	-1.878230	-0.769307
C	3.611143	-1.167407	0.274719
H	4.036616	-0.836445	-0.671029
H	4.014470	-2.161576	0.470521
C	4.145885	-0.204711	1.351648
H	5.035049	-0.649480	1.807586
N	3.206042	0.072205	2.489998
H	3.634696	0.806371	3.063466
H	2.309946	0.484632	2.174308
C	4.587686	1.187334	0.900233
O	4.475993	2.141551	1.625600
O	5.188599	1.177690	-0.278346
H	5.503751	2.071852	-0.472034
H	3.015868	-0.751072	3.056660

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	1.441777
N1	C7	1.363342
N1	H2	1.009825
C3	C5	1.521419
C3	H4	1.090893
C3	H18	1.089077
C5	O16	1.335197
C5	O6	1.206622
C7	C8	1.539361
C7	O9	1.210787
C8	C12	1.530149
C8	N10	1.465109
C8	H11	1.088608
N10	C21	1.340487
N10	H13	1.006261
C12	S19	1.821264
C12	H15	1.088710
C12	H14	1.084380
O16	H17	0.966326
S19	H20	1.337766
C21	C23	1.512979
C21	O22	1.231602
C23	C26	1.527869
C23	H24	1.095033
C23	H25	1.092495
C26	C29	1.540295
C26	H28	1.090588
C26	H27	1.088578
C29	C34	1.528644
C29	N31	1.501941
C29	H30	1.093760
N31	H33	1.035734
N31	H32	1.025480
N31	H38	1.017378
C34	O36	1.322966
C34	O35	1.203812
O36	H37	0.967658

Total SCF energy

	Value	Units
Total Energy	-1406.23252369	Eh
Nuclear Repulsion	1929.77443464	Eh
Electronic Energy	-3336.00695832	Eh
One Electron Energy	-5744.02946140	Eh
Two Electron Energy	2408.02250308	Eh
Potential Energy	-2806.90132400	Eh
Kinetic Energy	1400.66880032	Eh
Virial Ratio	2.00397219
Dispersion correction	-0.083103388	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	4.47948	-1.69250	2.78699
y	-4.99746	3.22026	-1.77721
z	6.65541	-3.87485	2.78056
μ [Debye]			10.97906

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1406.23252369	Eh
Final Single Point Energy	-1406.32165069
Nuclear Repulsion	1929.77443464	Eh
Zero point vibrational energy	0.31140721	Eh
Dispersion correction	-0.083103388	Eh


Total enthalpy	-1405.98554679	Eh
Final Gibbs free energy	-1406.05095826	Eh

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