/GSH GSH-H_tt_364_OptFreq

Title:	/GSH GSH-H_tt_364_OptFreq
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/302131
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_364_OptFreq
N	-0.186903	3.265880	1.425373
H	-0.377933	3.702581	0.540151
C	0.115451	4.105249	2.558684
H	-0.292013	5.101541	2.393724
C	1.598055	4.222626	2.869872
O	2.463684	3.490368	2.461021
C	-0.153477	1.924298	1.492830
C	-0.697252	1.190809	0.254086
O	0.206460	1.315146	2.494093
N	-0.002463	-0.067554	0.102268
H	-0.538106	1.807501	-0.634595
C	-2.192143	0.946332	0.466117
H	-0.529632	-0.922060	0.175124
H	-2.337023	0.384468	1.389763
H	-2.698779	1.906196	0.556472
O	1.814224	5.240849	3.702635
H	2.757846	5.283475	3.908628
H	-0.361384	3.700443	3.454822
S	-2.847513	0.015639	-0.947493
H	-4.054771	-0.218486	-0.422442
C	1.337878	-0.087487	0.057008
O	1.977548	0.960872	-0.066777
C	2.019204	-1.408369	0.319824
H	2.936392	-1.456451	-0.265962
H	1.382343	-2.240689	0.016289
C	2.318373	-1.555033	1.823985
H	2.670034	-2.570557	2.003498
H	1.400313	-1.421284	2.401670
C	3.391791	-0.631930	2.406609
H	3.535053	-0.899248	3.456912
N	3.004674	0.808804	2.377038
H	2.894930	1.127516	1.393325
H	2.073961	0.974772	2.786539
C	4.748378	-0.828803	1.733224
O	5.104374	-1.867047	1.262179
O	5.491206	0.289191	1.783081
H	6.349568	0.107762	1.374811
H	3.685525	1.411000	2.832868

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	1.442343
N1	C7	1.343693
N1	H2	1.005395
C3	C5	1.519451
C3	H18	1.092842
C3	H4	1.088961
C5	O16	1.333042
C5	O6	1.205269
C7	C8	1.538891
C7	O9	1.226030
C8	C12	1.529518
C8	N10	1.445427
C8	H11	1.093339
N10	C21	1.341253
N10	H13	1.006676
C12	S19	1.814936
C12	H14	1.090781
C12	H15	1.089120
O16	H17	0.966785
S19	H20	1.337148
C21	C23	1.509307
C21	O22	1.234325
C23	C26	1.540621
C23	H25	1.091092
C23	H24	1.089353
C26	C29	1.530946
C26	H28	1.092906
C26	H27	1.089578
C29	C34	1.527264
C29	N31	1.492129
C29	H30	1.093215
N31	H32	1.039862
N31	H33	1.030273
N31	H38	1.016848
C34	O36	1.343201
C34	O35	1.194390
O36	H37	0.967671

Total SCF energy

	Value	Units
Total Energy	-1406.25982066	Eh
Nuclear Repulsion	1876.44033268	Eh
Electronic Energy	-3282.70015334	Eh
One Electron Energy	-5637.10477403	Eh
Two Electron Energy	2354.40462069	Eh
Potential Energy	-2806.94382468	Eh
Kinetic Energy	1400.68400402	Eh
Virial Ratio	2.00398078
Dispersion correction	-0.081204154	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-3.73522	3.86931	0.13409
y	-2.53224	3.27598	0.74374
z	3.55363	-2.07923	1.47441
μ [Debye]			4.21127

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1406.25982066	Eh
Final Single Point Energy	-1406.34676356
Nuclear Repulsion	1876.44033268	Eh
Zero point vibrational energy	0.31103379	Eh
Dispersion correction	-0.081204154	Eh


Total enthalpy	-1406.01092753	Eh
Final Gibbs free energy	-1406.07657909	Eh

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