/GSH GSH-H_tc_155_OptFreq

Title:	/GSH GSH-H_tc_155_OptFreq
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/302691
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_155_OptFreq
N	-2.770427	0.145694	1.273560
H	-3.741497	-0.119662	1.205538
C	-2.031779	-0.335646	2.408480
H	-1.151764	0.285632	2.590898
C	-1.538645	-1.779155	2.247540
O	-1.370806	-2.303982	1.178406
C	-2.330229	0.834918	0.183247
C	-0.839745	1.201517	0.113773
O	-3.093575	1.138582	-0.710285
N	-0.087544	-0.036933	0.008634
H	-0.553892	1.729035	1.032062
C	-0.582444	2.178315	-1.036689
H	-0.590027	-0.911249	0.097390
H	-1.321192	2.975948	-1.001083
H	0.409602	2.608546	-0.926914
O	-1.245818	-2.429410	3.375034
H	-1.468036	-1.918539	4.160939
H	-2.658823	-0.255308	3.299936
S	-0.612615	1.466115	-2.695884
H	-1.887071	1.056775	-2.684895
C	1.261559	-0.067368	-0.087102
O	1.956689	0.934840	-0.102073
C	1.858771	-1.456886	-0.250594
H	2.265769	-1.766575	0.714091
H	1.079183	-2.184452	-0.492815
C	2.993368	-1.463547	-1.279594
H	3.267910	-2.494405	-1.517421
H	3.880298	-0.987785	-0.865666
C	2.674647	-0.701280	-2.565162
H	2.628855	0.367985	-2.347769
N	1.322369	-1.064639	-3.127768
H	1.044037	-2.007194	-2.859902
H	0.592516	-0.378011	-2.812038
C	3.768745	-0.898438	-3.608219
O	4.928300	-0.921941	-3.337729
O	3.264372	-1.008374	-4.855737
H	3.997017	-1.088449	-5.482960
H	1.357011	-1.022878	-4.148787

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	1.437126
N1	C7	1.362933
N1	H2	1.008969
C3	C5	1.533884
C3	H18	1.092855
C3	H4	1.092561
C5	O16	1.334100
C5	O6	1.202772
C7	C8	1.536478
C7	O9	1.213799
C8	C12	1.530980
C8	N10	1.452797
C8	H11	1.096924
N10	C21	1.352838
N10	H13	1.012322
C12	S19	1.805843
C12	H14	1.087766
C12	H15	1.086878
O16	H17	0.963336
S19	H20	1.338625
C21	C23	1.521234
C21	O22	1.219775
C23	C26	1.531730
C23	H25	1.093518
C23	H24	1.091866
C26	C29	1.528175
C26	H27	1.092979
C26	H28	1.088270
C29	C34	1.524431
C29	N31	1.509043
C29	H30	1.092101
N31	H33	1.050633
N31	H38	1.022460
N31	H32	1.018642
C34	O36	1.350103
C34	O35	1.190918
O36	H37	0.967775

Total SCF energy

	Value	Units
Total Energy	-1406.22241736	Eh
Nuclear Repulsion	1871.50136172	Eh
Electronic Energy	-3277.72377908	Eh
One Electron Energy	-5626.46793851	Eh
Two Electron Energy	2348.74415943	Eh
Potential Energy	-2806.85785813	Eh
Kinetic Energy	1400.63544077	Eh
Virial Ratio	2.00398889
Dispersion correction	-0.082535349	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	1.28389	-1.36707	-0.08318
y	-1.67461	0.41479	-1.25982
z	2.03135	-2.25516	-0.22380
μ [Debye]			3.25921

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1406.22241736	Eh
Final Single Point Energy	-1406.31048622
Nuclear Repulsion	1871.50136172	Eh
Zero point vibrational energy	0.31046852	Eh
Dispersion correction	-0.082535349	Eh


Total enthalpy	-1405.97563522	Eh
Final Gibbs free energy	-1406.04133113	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License