/GSH GSH-H_tc_308_OptFreq

Title:	/GSH GSH-H_tc_308_OptFreq
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/302545
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_308_OptFreq
N	-3.205325	0.856986	-0.175308
H	-4.026696	0.641306	0.369985
C	-3.240594	0.452483	-1.557017
H	-4.277649	0.463612	-1.898294
C	-2.693001	-0.930754	-1.848988
O	-2.433459	-1.299065	-2.980785
C	-2.109744	0.982790	0.644360
C	-0.693575	1.272770	0.102389
O	-2.239206	0.901813	1.845604
N	0.013575	0.003002	-0.048597
H	-0.238576	1.803870	0.939515
C	-0.538420	2.200449	-1.121440
H	-0.470101	-0.844443	0.196242
H	-1.451696	2.776608	-1.269085
H	0.278985	2.886645	-0.919669
O	-2.506498	-1.682772	-0.776385
H	-2.053791	-2.503058	-1.041024
H	-2.695484	1.129379	-2.210886
S	-0.133657	1.294517	-2.647197
H	-0.112084	2.369556	-3.442071
C	1.377165	0.008357	-0.043929
O	2.025753	1.033043	-0.039696
C	2.058138	-1.346439	-0.181070
H	2.907918	-1.341900	0.498715
H	1.401130	-2.168094	0.101525
C	2.559211	-1.496051	-1.636857
H	3.645911	-1.611389	-1.645242
H	2.327973	-0.582544	-2.194013
C	1.960534	-2.691779	-2.388268
H	2.290196	-3.640805	-1.967100
N	2.452462	-2.624624	-3.817768
H	1.960511	-1.861189	-4.292701
H	3.457621	-2.449094	-3.849598
C	0.434891	-2.659992	-2.406518
O	-0.202607	-3.078714	-1.473150
O	-0.039994	-2.105674	-3.501206
H	-1.022221	-1.898710	-3.394947
H	2.252540	-3.481255	-4.335708

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	1.440134
N1	C7	1.374038
N1	H2	1.009214
C3	C5	1.516064
C3	H4	1.091823
C3	H18	1.087602
C5	O16	1.323175
C5	O6	1.218187
C7	C8	1.543812
C7	O9	1.210911
C8	C12	1.543509
C8	N10	1.461222
C8	H11	1.090812
N10	C21	1.363609
N10	H13	1.006008
C12	S19	1.820022
C12	H14	1.089877
C12	H15	1.086153
O16	H17	0.973574
S19	H20	1.337161
C21	C23	1.522499
C21	O22	1.212710
C23	C26	1.546859
C23	H25	1.089328
C23	H24	1.088234
C26	C29	1.533883
C26	H28	1.094709
C26	H27	1.092836
C29	C34	1.526083
C29	N31	1.513266
C29	H30	1.089362
N31	H32	1.024895
N31	H33	1.020867
N31	H38	1.020807
C34	O36	1.315723
C34	O35	1.205366
O36	H37	1.009403

Total SCF energy

	Value	Units
Total Energy	-1406.19948920	Eh
Nuclear Repulsion	1993.45924131	Eh
Electronic Energy	-3399.65873050	Eh
One Electron Energy	-5870.77315777	Eh
Two Electron Energy	2471.11442727	Eh
Potential Energy	-2806.82848639	Eh
Kinetic Energy	1400.62899719	Eh
Virial Ratio	2.00397714
Dispersion correction	-0.085916323	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	9.74515	-6.71326	3.03188
y	-1.89915	-1.28131	-3.18046
z	-6.06524	1.94059	-4.12465
μ [Debye]			15.31850

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1406.1994892	Eh
Final Single Point Energy	-1406.29265623
Nuclear Repulsion	1993.45924131	Eh
Zero point vibrational energy	0.31097841	Eh
Dispersion correction	-0.085916323	Eh


Total enthalpy	-1405.95796782	Eh
Final Gibbs free energy	-1406.02251493	Eh

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