/GSH GSH-H_tc_261_OptFreq

Title:	/GSH GSH-H_tc_261_OptFreq
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/302589
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_tc_261_OptFreq
N	-0.099866	2.528229	-1.759133
H	0.255063	3.409954	-2.094629
C	-0.633068	1.617221	-2.728644
H	-1.334555	0.916400	-2.277044
C	0.405965	0.786811	-3.464884
O	1.595537	0.770987	-3.252182
C	-0.206044	2.488575	-0.394656
C	-0.786628	1.210387	0.238328
O	0.086295	3.445650	0.283095
N	0.015639	0.026234	-0.063508
H	-1.763940	1.046895	-0.227695
C	-1.038212	1.387550	1.739798
H	-0.442095	-0.862166	0.056125
H	-1.542979	2.338256	1.900068
H	-1.707551	0.594620	2.079221
O	-0.178410	0.051601	-4.410537
H	0.498476	-0.436314	-4.898384
H	-1.204832	2.155201	-3.489689
S	0.411720	1.268686	2.803104
H	1.005850	2.382158	2.361020
C	1.361742	0.024253	-0.076682
O	2.013013	1.068890	-0.068080
C	2.041104	-1.330711	-0.121663
H	2.585441	-1.422947	0.822461
H	1.299192	-2.130501	-0.137983
C	2.996446	-1.550089	-1.304865
H	2.470220	-1.411341	-2.252040
H	3.320759	-2.590043	-1.270409
C	4.273515	-0.702153	-1.320247
H	4.733783	-0.699550	-0.329203
N	3.989739	0.711415	-1.684030
H	3.505932	0.764401	-2.584211
H	3.305654	1.081926	-0.964552
C	5.299651	-1.220913	-2.321430
O	5.717742	-0.553007	-3.227497
O	5.664512	-2.471217	-2.048688
H	6.330170	-2.750228	-2.693764
H	4.844939	1.258691	-1.748258

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	1.433245
N1	C7	1.369176
N1	H2	1.007954
C3	C5	1.520270
C3	H18	1.093401
C3	H4	1.089576
C5	O16	1.332774
C5	O6	1.208542
C7	C8	1.539971
C7	O9	1.208636
C8	C12	1.532675
C8	N10	1.461833
C8	H11	1.095010
N10	C21	1.346169
N10	H13	1.006522
C12	S19	1.801958
C12	H15	1.091770
C12	H14	1.088264
O16	H17	0.966556
S19	H20	1.337254
C21	C23	1.516405
C21	O22	1.231054
C23	C26	1.536480
C23	H24	1.093700
C23	H25	1.091038
C26	C29	1.533016
C26	H27	1.092385
C26	H28	1.089895
C29	C34	1.524610
C29	N31	1.486957
C29	H30	1.092713
N31	H33	1.059669
N31	H32	1.023329
N31	H38	1.017351
C34	O36	1.330704
C34	O35	1.200773
O36	H37	0.968024

Total SCF energy

	Value	Units
Total Energy	-1406.24536444	Eh
Nuclear Repulsion	1891.92561759	Eh
Electronic Energy	-3298.17098203	Eh
One Electron Energy	-5668.00301980	Eh
Two Electron Energy	2369.83203777	Eh
Potential Energy	-2806.91861104	Eh
Kinetic Energy	1400.67324660	Eh
Virial Ratio	2.00397817
Dispersion correction	-0.081896376	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-2.59140	3.27172	0.68032
y	-5.34853	3.07972	-2.26881
z	-0.55183	-1.41060	-1.96243
μ [Debye]			7.81844

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1406.24536444	Eh
Final Single Point Energy	-1406.33194121
Nuclear Repulsion	1891.92561759	Eh
Zero point vibrational energy	0.31066717	Eh
Dispersion correction	-0.081896376	Eh


Total enthalpy	-1405.99742107	Eh
Final Gibbs free energy	-1406.06292632	Eh

Report data

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