/GSH GSH-H_ct_189_OptFreq

Title:	/GSH GSH-H_ct_189_OptFreq
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/302946
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_ct_189_OptFreq
N	-0.574119	-2.086755	-1.786326
H	-0.394696	-1.141851	-2.086902
C	-0.290214	-3.194829	-2.687090
H	-1.044472	-3.973013	-2.568795
C	1.100010	-3.719166	-2.336325
O	2.100344	-3.366130	-2.937559
C	-0.757142	-2.306050	-0.466372
C	-0.831860	-1.074448	0.429943
O	-0.844827	-3.436963	0.001650
N	0.018650	0.004639	-0.045595
H	-0.537096	-1.418332	1.425224
C	-2.296232	-0.613412	0.492925
H	-0.345828	0.930237	0.142819
H	-2.660974	-0.358684	-0.501742
H	-2.897188	-1.441557	0.866733
O	1.197715	-4.482707	-1.266739
H	0.350547	-4.449847	-0.757221
H	-0.285912	-2.836264	-3.712499
S	-2.541671	0.796558	1.603757
H	-2.700805	1.732188	0.662123
C	1.400209	-0.009150	-0.030742
O	2.038617	1.017642	-0.081454
C	2.074274	-1.374532	-0.059469
H	1.614158	-2.057884	0.654293
H	1.886852	-1.772418	-1.056853
C	3.573101	-1.272631	0.191724
H	3.757252	-1.047437	1.242332
H	3.987362	-0.434428	-0.373222
C	4.356369	-2.539301	-0.133080
H	5.393470	-2.404012	0.185556
N	4.420517	-2.819943	-1.614102
H	3.494183	-3.080930	-2.046790
H	4.778609	-2.005465	-2.111403
C	3.852203	-3.789280	0.587721
O	3.220063	-3.763419	1.598944
O	4.266403	-4.900235	-0.043094
H	3.947198	-5.675357	0.440347
H	5.043501	-3.608294	-1.790642

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	1.455955
N1	C7	1.350506
N1	H2	1.007662
C3	C5	1.526659
C3	H4	1.090169
C3	H18	1.086302
C5	O16	1.317784
C5	O6	1.219338
C7	C8	1.525060
C7	O9	1.227069
C8	C12	1.536524
C8	N10	1.453937
C8	H11	1.093493
N10	C21	1.381708
N10	H13	1.012460
C12	S19	1.811685
C12	H14	1.089626
C12	H15	1.089360
O16	H17	0.989132
S19	H20	1.336937
C21	C23	1.522976
C21	O22	1.210140
C23	C26	1.523143
C23	H25	1.090053
C23	H24	1.090015
C26	C29	1.524290
C26	H28	1.092410
C26	H27	1.090138
C29	C34	1.528458
C29	N31	1.508742
C29	H30	1.093348
N31	H32	1.055191
N31	H38	1.020183
N31	H33	1.019271
C34	O36	1.343023
C34	O35	1.192829
O36	H37	0.967689

Total SCF energy

	Value	Units
Total Energy	-1406.23025553	Eh
Nuclear Repulsion	1905.86462063	Eh
Electronic Energy	-3312.09487616	Eh
One Electron Energy	-5694.71515542	Eh
Two Electron Energy	2382.62027926	Eh
Potential Energy	-2806.86577024	Eh
Kinetic Energy	1400.63551471	Eh
Virial Ratio	2.00399443
Dispersion correction	-0.083306782	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	3.82724	-1.47229	2.35495
y	0.91889	-2.19959	-1.28070
z	-5.27831	2.98896	-2.28934
μ [Debye]			8.96036

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1406.23025553	Eh
Final Single Point Energy	-1406.31929432
Nuclear Repulsion	1905.86462063	Eh
Zero point vibrational energy	0.31078598	Eh
Dispersion correction	-0.083306782	Eh


Total enthalpy	-1405.98478706	Eh
Final Gibbs free energy	-1406.04985824	Eh

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