/GSH GSH-H_cc_203_OptFreq

Title:	/GSH GSH-H_cc_203_OptFreq
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/303304
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_203_OptFreq
N	-0.769563	-1.196347	2.687924
H	-0.500622	-1.716585	3.508587
C	-1.296265	0.143511	2.878086
H	-2.200040	0.306008	2.293922
C	-0.329222	1.274039	2.546668
O	-0.688238	2.313393	2.073314
C	-0.563524	-1.833693	1.527913
C	-0.915240	-1.091152	0.230513
O	-0.092275	-2.978703	1.513178
N	0.033108	-0.012453	-0.005653
H	-1.871642	-0.593730	0.401644
C	-1.124716	-2.042591	-0.949533
H	-0.347845	0.913087	-0.133728
H	-1.819839	-2.833503	-0.671339
H	-0.195001	-2.527143	-1.239533
O	0.938152	0.978150	2.868878
H	1.496131	1.709524	2.563843
H	-1.574633	0.245560	3.927903
S	-1.712771	-1.175367	-2.421886
H	-3.002973	-1.123576	-2.070714
C	1.402189	-0.031294	-0.002230
O	2.039390	1.000135	-0.022152
C	2.127052	-1.368942	0.045376
H	1.455828	-2.193312	-0.180256
H	2.887670	-1.322588	-0.736419
C	2.795035	-1.546870	1.411195
H	3.584450	-0.807042	1.535547
H	2.081043	-1.376334	2.220649
C	3.421817	-2.925621	1.584866
H	4.174965	-3.104250	0.813944
N	2.381035	-4.013489	1.451025
H	2.564619	-4.757157	2.126704
H	1.411601	-3.635778	1.605877
C	4.145498	-3.030066	2.926607
O	4.877681	-2.182843	3.331202
O	3.873484	-4.186657	3.565193
H	4.382253	-4.216802	4.388174
H	2.390129	-4.420871	0.518684

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	1.452169
N1	C7	1.339510
N1	H2	1.008199
C3	C5	1.524173
C3	H18	1.090880
C3	H4	1.088330
C5	O16	1.340748
C5	O6	1.197169
C7	C8	1.535682
C7	O9	1.238281
C8	C12	1.530237
C8	N10	1.455586
C8	H11	1.091522
N10	C21	1.369215
N10	H13	1.009036
C12	S19	1.807127
C12	H14	1.089096
C12	H15	1.087778
O16	H17	0.969172
S19	H20	1.338142
C21	C23	1.522168
C21	O22	1.212546
C23	C26	1.530791
C23	H25	1.091738
C23	H24	1.086755
C26	C29	1.524458
C26	H28	1.092741
C26	H27	1.089029
C29	C34	1.528035
C29	N31	1.511488
C29	H30	1.092456
N31	H33	1.051878
N31	H32	1.021414
N31	H38	1.017498
C34	O36	1.348883
C34	O35	1.190620
O36	H37	0.968015

Total SCF energy

	Value	Units
Total Energy	-1406.21713300	Eh
Nuclear Repulsion	1903.00670692	Eh
Electronic Energy	-3309.22383991	Eh
One Electron Energy	-5689.00866065	Eh
Two Electron Energy	2379.78482074	Eh
Potential Energy	-2806.85142836	Eh
Kinetic Energy	1400.63429537	Eh
Virial Ratio	2.00398594
Dispersion correction	-0.083217306	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-0.88107	1.38308	0.50200
y	-9.05756	4.79065	-4.26691
z	0.00742	1.64364	1.65106
μ [Debye]			11.69905

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1406.217133	Eh
Final Single Point Energy	-1406.30533324
Nuclear Repulsion	1903.00670692	Eh
Zero point vibrational energy	0.31059125	Eh
Dispersion correction	-0.083217306	Eh


Total enthalpy	-1405.97080497	Eh
Final Gibbs free energy	-1406.03656565	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License