/GSH GSH-H_tc_084_OptFreq

Title:	/GSH GSH-H_tc_084_OptFreq
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/302758
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_084_OptFreq
N	-0.201269	2.252940	2.487544
H	-0.340372	2.157434	3.484004
C	0.895437	3.099634	2.078871
H	0.894602	3.267167	1.006383
C	2.231991	2.486214	2.468240
O	2.365396	1.444015	3.055344
C	-0.877335	1.351395	1.774519
C	-0.725227	1.253204	0.255157
O	-1.617020	0.525650	2.335246
N	-0.018749	0.005583	-0.011854
H	-0.130080	2.063023	-0.153596
C	-2.100203	1.247513	-0.402619
H	-0.547987	-0.848114	0.068085
H	-1.975876	1.180596	-1.483299
H	-2.683293	0.390892	-0.067067
O	3.234362	3.281558	2.094978
H	4.067489	2.864532	2.350007
H	0.805163	4.076420	2.557373
S	-3.010635	2.772977	-0.071999
H	-3.464726	2.420014	1.136186
C	1.337696	-0.039994	0.038652
O	2.028929	0.958200	0.110545
C	1.989191	-1.419026	0.038168
H	1.295711	-2.185817	-0.317300
H	2.807160	-1.358091	-0.678557
C	2.570556	-1.741325	1.434534
H	2.737393	-0.813951	1.987175
H	3.548793	-2.220370	1.339798
C	1.693371	-2.643644	2.310911
H	2.118807	-2.742069	3.307761
N	1.566739	-4.018029	1.696049
H	0.652414	-3.995705	1.203433
H	2.322390	-4.226164	1.045604
C	0.254129	-2.128740	2.364484
O	-0.574433	-2.621380	1.620077
O	0.107462	-1.143133	3.186942
H	-0.729211	-0.606373	2.997179
H	1.529128	-4.753936	2.400062

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	1.444531
N1	C7	1.333512
N1	H2	1.010645
C3	C5	1.521272
C3	H18	1.091432
C3	H4	1.085495
C5	O16	1.332908
C5	O6	1.203606
C7	C8	1.530111
C7	O9	1.242338
C8	C12	1.524225
C8	N10	1.458412
C8	H11	1.084936
N10	C21	1.358150
N10	H13	1.007612
C12	S19	1.806997
C12	H14	1.089864
C12	H15	1.089215
O16	H17	0.965946
S19	H20	1.338093
C21	C23	1.525180
C21	O22	1.216291
C23	C26	1.546512
C23	H24	1.093271
C23	H25	1.089257
C26	C29	1.533515
C26	H28	1.093347
C26	H27	1.092369
C29	C34	1.529514
C29	N31	1.510968
C29	H30	1.088298
N31	H32	1.038826
N31	H38	1.019121
N31	H33	1.018532
C34	O36	1.292041
C34	O35	1.217929
O36	H37	1.012000

Total SCF energy

	Value	Units
Total Energy	-1406.22774370	Eh
Nuclear Repulsion	1952.58093472	Eh
Electronic Energy	-3358.80867842	Eh
One Electron Energy	-5789.80448641	Eh
Two Electron Energy	2430.99580799	Eh
Potential Energy	-2806.86999383	Eh
Kinetic Energy	1400.64225013	Eh
Virial Ratio	2.00398781
Dispersion correction	-0.083486340	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	6.15835	-3.68922	2.46913
y	-11.41468	6.49050	-4.92418
z	-2.38364	2.88912	0.50547
μ [Debye]			14.06045

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1406.2277437	Eh
Final Single Point Energy	-1406.31745636
Nuclear Repulsion	1952.58093472	Eh
Zero point vibrational energy	0.31067358	Eh
Dispersion correction	-0.083486340	Eh


Total enthalpy	-1405.98328639	Eh
Final Gibbs free energy	-1406.04810347	Eh

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