/GSH GSH-H_tc_277_OptFreq

Title:	/GSH GSH-H_tc_277_OptFreq
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/302576
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_277_OptFreq
N	-3.259791	1.390083	0.663064
H	-4.149854	0.955791	0.857737
C	-3.174765	2.824197	0.835582
H	-2.151529	3.139720	1.023629
C	-3.999730	3.342170	2.003283
O	-3.782271	4.388910	2.541832
C	-2.267687	0.522971	0.383952
C	-0.882024	1.090472	0.024389
O	-2.435892	-0.684787	0.389675
N	-0.022075	-0.078148	-0.048790
H	-0.513897	1.738282	0.824872
C	-0.884212	1.879935	-1.291659
H	-0.542368	-0.951448	-0.033872
H	-1.444499	2.804742	-1.165335
H	0.138572	2.160201	-1.535760
O	-5.015802	2.522003	2.318013
H	-5.517543	2.930120	3.036621
H	-3.530974	3.360032	-0.051404
S	-1.655374	1.026306	-2.682066
H	-0.649332	0.182104	-2.930716
C	1.292503	-0.038577	-0.005348
O	1.925909	1.043220	0.050959
C	2.048232	-1.351160	0.003279
H	2.641972	-1.346373	0.921965
H	1.361780	-2.193082	0.084759
C	2.958499	-1.585791	-1.219602
H	2.361469	-1.939231	-2.059662
H	3.658967	-2.384840	-0.970509
C	3.741838	-0.381531	-1.738831
H	4.575259	-0.722728	-2.357392
N	4.293033	0.452403	-0.623748
H	3.387077	0.822374	-0.119957
H	4.881681	-0.092283	0.001426
C	2.888306	0.527824	-2.628394
O	1.857284	0.196513	-3.133333
O	3.484844	1.715852	-2.799156
H	2.948144	2.258291	-3.394373
H	4.828456	1.239555	-0.985599

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	1.446954
N1	C7	1.346869
N1	H2	1.009316
C3	C5	1.520654
C3	H18	1.095787
C3	H4	1.087165
C5	O16	1.343180
C5	O6	1.197075
C7	C8	1.539937
C7	O9	1.219428
C8	C12	1.534679
C8	N10	1.452770
C8	H11	1.093594
N10	C21	1.315891
N10	H13	1.016651
C12	S19	1.804607
C12	H14	1.088645
C12	H15	1.088219
O16	H17	0.966799
S19	H20	1.336647
C21	C23	1.514620
C21	O22	1.254854
C23	C26	1.542425
C23	H24	1.093862
C23	H25	1.089352
C26	C29	1.527567
C26	H28	1.091413
C26	H27	1.089525
C29	C34	1.531916
C29	N31	1.497555
C29	H30	1.092531
N31	H32	1.100654
N31	H38	1.018441
N31	H33	1.016874
C34	O36	1.340309
C34	O35	1.194879
O36	H37	0.967766

Total SCF energy

	Value	Units
Total Energy	-1406.23632246	Eh
Nuclear Repulsion	1830.46263041	Eh
Electronic Energy	-3236.69895287	Eh
One Electron Energy	-5545.37825798	Eh
Two Electron Energy	2308.67930511	Eh
Potential Energy	-2806.86836855	Eh
Kinetic Energy	1400.63204610	Eh
Virial Ratio	2.00400125
Dispersion correction	-0.080184174	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	15.33189	-9.99445	5.33745
y	-5.09139	4.09734	-0.99405
z	-0.05160	-0.01297	-0.06457
μ [Debye]			13.80096

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1406.23632246	Eh
Final Single Point Energy	-1406.32124715
Nuclear Repulsion	1830.46263041	Eh
Zero point vibrational energy	0.30956368	Eh
Dispersion correction	-0.080184174	Eh


Total enthalpy	-1405.98866452	Eh
Final Gibbs free energy	-1406.05502034	Eh

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