/GSH GSH-H_cc_181_OptFreq

Title:	/GSH GSH-H_cc_181_OptFreq
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/303326
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_cc_181_OptFreq
N	-1.427433	-3.085337	-1.447201
H	-1.324730	-3.532362	-2.344981
C	-1.820992	-3.926087	-0.342913
H	-2.436261	-3.390636	0.383156
C	-0.637858	-4.516979	0.412572
O	0.497602	-4.131584	0.312011
C	-0.826010	-1.868355	-1.384749
C	-0.924527	-1.120635	-0.041219
O	-0.283113	-1.370337	-2.352661
N	-0.023744	0.013756	0.011177
H	-0.687675	-1.810541	0.771676
C	-2.356149	-0.601146	0.125426
H	-0.439815	0.933783	0.022631
H	-2.548701	0.152339	-0.640418
H	-3.065317	-1.412521	-0.018728
O	-1.036628	-5.494878	1.227110
H	-0.269509	-5.828575	1.712175
H	-2.441883	-4.738889	-0.718295
S	-2.533142	0.104356	1.786576
H	-3.790531	0.533863	1.635078
C	1.312447	0.013738	-0.030359
O	1.921646	1.096113	-0.036953
C	2.032459	-1.313516	-0.028998
H	1.942670	-1.730307	0.978205
H	1.524204	-2.018990	-0.678680
C	3.517202	-1.250489	-0.399791
H	3.873919	-2.277422	-0.475318
H	4.093514	-0.781518	0.401745
C	3.873508	-0.537469	-1.715054
H	4.819468	-0.925169	-2.097612
N	4.025163	0.933819	-1.496093
H	3.241440	1.191957	-0.807379
H	4.938406	1.180855	-1.127240
C	2.833066	-0.670702	-2.827032
O	2.439867	0.282120	-3.445369
O	2.453547	-1.926094	-3.005473
H	1.668308	-1.927899	-3.575902
H	3.843631	1.422007	-2.377299

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	1.442637
N1	C7	1.358917
N1	H2	1.008161
C3	C5	1.523062
C3	H4	1.091989
C3	H18	1.089525
C5	O16	1.333708
C5	O6	1.203292
C7	C8	1.540735
C7	O9	1.216393
C8	C12	1.532051
C8	N10	1.449482
C8	H11	1.092185
N10	C21	1.336836
N10	H13	1.009800
C12	S19	1.813416
C12	H14	1.091482
C12	H15	1.087212
O16	H17	0.967013
S19	H20	1.337331
C21	C23	1.509974
C21	O22	1.242056
C23	C26	1.531640
C23	H24	1.093725
C23	H25	1.085405
C26	C29	1.537943
C26	H28	1.092945
C26	H27	1.089744
C29	C34	1.528648
C29	N31	1.495203
C29	H30	1.091560
N31	H32	1.074795
N31	H38	1.023624
N31	H33	1.015427
C34	O36	1.323588
C34	O35	1.202005
O36	H37	0.970563

Total SCF energy

	Value	Units
Total Energy	-1406.24368503	Eh
Nuclear Repulsion	1907.44885230	Eh
Electronic Energy	-3313.69253733	Eh
One Electron Energy	-5699.29650915	Eh
Two Electron Energy	2385.60397182	Eh
Potential Energy	-2806.90280730	Eh
Kinetic Energy	1400.65912227	Eh
Virial Ratio	2.00398710
Dispersion correction	-0.082287859	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	4.18114	-2.22943	1.95171
y	-0.15762	-0.17869	-0.33631
z	1.57087	-1.62737	-0.05649
μ [Debye]			5.03602

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1406.24368503	Eh
Final Single Point Energy	-1406.3322961
Nuclear Repulsion	1907.4488523	Eh
Zero point vibrational energy	0.31005298	Eh
Dispersion correction	-0.082287859	Eh


Total enthalpy	-1405.99765209	Eh
Final Gibbs free energy	-1406.06289619	Eh

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