/GSH GSH-H_cc_094_OptFreq

Title:	/GSH GSH-H_cc_094_OptFreq
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/303411
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_094_OptFreq
N	-2.483305	-0.943114	-1.531043
H	-3.406437	-0.630401	-1.794393
C	-1.472008	-0.983428	-2.560205
H	-1.851436	-0.503689	-3.465041
C	-1.066250	-2.396570	-2.962634
O	-0.084515	-2.616859	-3.646644
C	-2.278243	-0.848138	-0.159843
C	-0.856150	-1.066133	0.386182
O	-3.224817	-0.659384	0.564075
N	0.005037	0.042575	-0.005513
H	-0.477895	-1.978898	-0.082048
C	-0.894870	-1.285579	1.904006
H	-0.332843	0.952804	0.282607
H	-1.638396	-2.038229	2.159643
H	0.078957	-1.661850	2.222180
O	-1.831337	-3.380882	-2.542984
H	-2.537561	-3.010210	-1.986899
H	-0.578661	-0.434547	-2.267868
S	-1.164175	0.214034	2.875446
H	-2.475795	0.312269	2.640086
C	1.387247	0.008822	0.004167
O	2.036717	1.028683	0.003699
C	2.072235	-1.347442	-0.125760
H	3.060028	-1.241987	0.320298
H	1.534994	-2.134792	0.393235
C	2.182829	-1.647434	-1.626123
H	1.250017	-1.391089	-2.122740
H	2.951347	-0.992966	-2.048070
C	2.516572	-3.084944	-1.999755
H	3.493999	-3.390236	-1.617730
N	2.576622	-3.170043	-3.506187
H	1.633226	-2.921292	-3.864920
H	3.267187	-2.522117	-3.882889
C	1.497678	-4.138832	-1.547530
O	0.660983	-3.979533	-0.710191
O	1.700318	-5.282527	-2.217096
H	1.054349	-5.942593	-1.925959
H	2.797093	-4.118071	-3.813043

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	1.443441
N1	C7	1.389698
N1	H2	1.009611
C3	C5	1.524322
C3	H4	1.092174
C3	H18	1.088485
C5	O16	1.315422
C5	O6	1.216635
C7	C8	1.538835
C7	O9	1.206519
C8	C12	1.534094
C8	N10	1.457498
C8	H11	1.093369
N10	C21	1.382656
N10	H13	1.012765
C12	S19	1.806948
C12	H15	1.091400
C12	H14	1.088422
O16	H17	0.972307
S19	H20	1.336185
C21	C23	1.524973
C21	O22	1.209102
C23	C26	1.534052
C23	H24	1.088955
C23	H25	1.085313
C26	C29	1.522308
C26	H28	1.094069
C26	H27	1.087419
C29	C34	1.534057
C29	N31	1.510028
C29	H30	1.092936
N31	H32	1.039501
N31	H38	1.020551
N31	H33	1.019114
C34	O36	1.340679
C34	O35	1.194392
O36	H37	0.968361

Total SCF energy

	Value	Units
Total Energy	-1406.20863063	Eh
Nuclear Repulsion	1925.82416405	Eh
Electronic Energy	-3332.03279469	Eh
One Electron Energy	-5734.60132324	Eh
Two Electron Energy	2402.56852856	Eh
Potential Energy	-2806.83870588	Eh
Kinetic Energy	1400.63007524	Eh
Virial Ratio	2.00398289
Dispersion correction	-0.084414122	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	7.51810	-5.22396	2.29414
y	-2.98922	-0.08026	-3.06948
z	-6.56508	2.33083	-4.23424
μ [Debye]			14.51577

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1406.20863063	Eh
Final Single Point Energy	-1406.29898657
Nuclear Repulsion	1925.82416405	Eh
Zero point vibrational energy	0.31145515	Eh
Dispersion correction	-0.084414122	Eh


Total enthalpy	-1405.96293983	Eh
Final Gibbs free energy	-1406.02805945	Eh

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