/GSH GSH-H_tc_097_OptFreq

Title:	/GSH GSH-H_tc_097_OptFreq
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/302746
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_097_OptFreq
N	-2.357636	1.121524	-2.304671
H	-3.055123	0.587079	-2.802906
C	-1.450947	1.876827	-3.142482
H	-1.950788	2.063191	-4.095236
C	-0.145713	1.169035	-3.462527
O	0.858898	1.783549	-3.773410
C	-2.046641	0.496116	-1.127132
C	-1.022490	1.067004	-0.112862
O	-2.608162	-0.526606	-0.793722
N	-0.008832	0.002569	0.000275
H	-1.591584	1.047911	0.819614
C	-0.517262	2.494905	-0.275735
H	-0.442579	-0.910131	0.036343
H	0.262676	2.601345	-1.023646
H	-1.374121	3.096826	-0.582231
O	-0.214994	-0.143330	-3.360813
H	0.668978	-0.539565	-3.504708
H	-1.202422	2.853277	-2.735205
S	0.010213	3.251998	1.278940
H	1.175182	2.607305	1.374731
C	1.318669	0.030734	-0.049341
O	1.988326	1.078904	-0.103628
C	1.974488	-1.342445	-0.057361
H	1.789180	-1.809869	0.913095
H	1.457964	-1.950319	-0.799478
C	3.488016	-1.385773	-0.323928
H	3.731383	-2.410357	-0.603780
H	4.037199	-1.194901	0.602290
C	4.077215	-0.459296	-1.402970
H	4.980893	-0.906907	-1.821137
N	4.455184	0.854478	-0.786712
H	3.540610	1.169040	-0.336865
H	5.194190	0.749434	-0.096333
C	3.117258	-0.174708	-2.556018
O	2.340788	-1.014784	-2.946600
O	3.235461	1.046404	-3.028115
H	2.419704	1.296728	-3.550721
H	4.733594	1.531938	-1.495322

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	1.447237
N1	C7	1.369106
N1	H2	1.010128
C3	C5	1.518892
C3	H4	1.091931
C3	H18	1.086781
C5	O16	1.318123
C5	O6	1.217998
C7	C8	1.550336
C7	O9	1.213437
C8	C12	1.523379
C8	N10	1.474220
C8	H11	1.092586
N10	C21	1.328726
N10	H13	1.011167
C12	S19	1.807881
C12	H15	1.091080
C12	H14	1.085819
O16	H17	0.979344
S19	H20	1.334900
C21	C23	1.521770
C21	O22	1.245009
C23	C26	1.537434
C23	H24	1.092982
C23	H25	1.089516
C26	C29	1.539431
C26	H28	1.093578
C26	H27	1.089641
C29	C34	1.527098
C29	N31	1.499545
C29	H30	1.091720
N31	H32	1.066657
N31	H38	1.019113
N31	H33	1.016753
C34	O36	1.314520
C34	O35	1.208796
O36	H37	1.000619

Total SCF energy

	Value	Units
Total Energy	-1406.22750412	Eh
Nuclear Repulsion	1980.84602659	Eh
Electronic Energy	-3387.07353071	Eh
One Electron Energy	-5844.61270171	Eh
Two Electron Energy	2457.53917099	Eh
Potential Energy	-2806.86834643	Eh
Kinetic Energy	1400.64084231	Eh
Virial Ratio	2.00398865
Dispersion correction	-0.084940655	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	9.24279	-5.30904	3.93375
y	-3.03872	2.33491	-0.70380
z	3.06987	-3.03711	0.03276
μ [Debye]			10.15791

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1406.22750412	Eh
Final Single Point Energy	-1406.31906566
Nuclear Repulsion	1980.84602659	Eh
Zero point vibrational energy	0.3117427	Eh
Dispersion correction	-0.084940655	Eh


Total enthalpy	-1405.98503615	Eh
Final Gibbs free energy	-1406.04843468	Eh

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