/GSH GSH-H_tt_003_OptFreq

Title:	/GSH GSH-H_tt_003_OptFreq
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/302475
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_003_OptFreq
N	-0.666335	2.736939	2.349831
H	-0.991039	3.439065	1.702089
C	-0.522877	3.159367	3.720849
H	-1.092224	2.515883	4.395366
C	-1.029835	4.578831	3.839094
O	-1.457844	5.221447	2.916788
C	-0.375492	1.490165	1.951429
C	-0.674262	1.201124	0.464414
O	0.057428	0.629824	2.707280
N	-0.018649	-0.021175	0.066443
H	-0.277469	2.023756	-0.132908
C	-2.179985	1.094889	0.218566
H	-0.537229	-0.862556	0.266269
H	-2.664178	2.035954	0.473699
H	-2.349207	0.885781	-0.836137
O	-0.938415	5.028507	5.094265
H	-1.272446	5.935652	5.111297
H	0.519876	3.127197	4.047156
S	-2.886347	-0.253236	1.220342
H	-3.942208	-0.486259	0.434860
C	1.338720	-0.078057	0.135936
O	2.047216	0.908289	0.142460
C	1.930579	-1.466084	0.332337
H	1.201749	-2.254701	0.133630
H	2.776007	-1.597166	-0.341168
C	2.373308	-1.483323	1.799452
H	1.527539	-1.158859	2.416085
H	3.169975	-0.745174	1.932575
C	2.843817	-2.846984	2.295452
H	2.077072	-3.609808	2.161598
N	3.098348	-2.723579	3.783865
H	3.904931	-2.114819	3.941974
H	2.283620	-2.310128	4.241752
C	4.113395	-3.305356	1.591649
O	4.110708	-3.807957	0.512708
O	5.208525	-3.023397	2.326081
H	5.999085	-3.272166	1.824962
H	3.304108	-3.622631	4.220983

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	1.441775
N1	C7	1.340805
N1	H2	1.008952
C3	C5	1.511908
C3	H18	1.093090
C3	H4	1.092337
C5	O16	1.336421
C5	O6	1.202828
C7	C8	1.544028
C7	O9	1.224303
C8	C12	1.529356
C8	N10	1.442991
C8	H11	1.091312
N10	C21	1.360337
N10	H13	1.008354
C12	S19	1.822071
C12	H14	1.088641
C12	H15	1.088467
O16	H17	0.966840
S19	H20	1.336460
C21	C23	1.521673
C21	O22	1.214449
C23	C26	1.532558
C23	H24	1.092060
C23	H25	1.088825
C26	C29	1.525440
C26	H27	1.095828
C26	H28	1.094196
C29	C34	1.522259
C29	N31	1.515054
C29	H30	1.089823
N31	H32	1.022821
N31	H33	1.021951
N31	H38	1.020639
C34	O36	1.348407
C34	O35	1.190264
O36	H37	0.968500

Total SCF energy

	Value	Units
Total Energy	-1406.22205985	Eh
Nuclear Repulsion	1767.84896877	Eh
Electronic Energy	-3174.07102863	Eh
One Electron Energy	-5421.67070508	Eh
Two Electron Energy	2247.59967646	Eh
Potential Energy	-2806.85009037	Eh
Kinetic Energy	1400.62803052	Eh
Virial Ratio	2.00399394
Dispersion correction	-0.076126116	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	2.38798	0.31281	2.70079
y	-7.20715	3.18650	-4.02065
z	2.18106	0.72122	2.90228
μ [Debye]			14.35230

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1406.22205985	Eh
Final Single Point Energy	-1406.30300941
Nuclear Repulsion	1767.84896877	Eh
Zero point vibrational energy	0.30985435	Eh
Dispersion correction	-0.076126116	Eh


Total enthalpy	-1405.96779399	Eh
Final Gibbs free energy	-1406.03582049	Eh

Report data

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