/GSH GSH-H_cc_086_OptFreq

Title:	/GSH GSH-H_cc_086_OptFreq
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/303419
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_cc_086_OptFreq
N	-2.234715	-1.601598	-1.844181
H	-3.041672	-1.278713	-2.354812
C	-1.616720	-2.849233	-2.260597
H	-2.115698	-3.178484	-3.170670
C	-1.741311	-3.941424	-1.206324
O	-0.837049	-4.290732	-0.491975
C	-1.726821	-0.690518	-0.976339
C	-0.583237	-1.129690	-0.052099
O	-2.187632	0.426933	-0.852088
N	0.271115	0.029773	0.126573
H	-0.013098	-1.954835	-0.466906
C	-1.224454	-1.563289	1.278206
H	-0.220318	0.915893	0.167713
H	-1.855160	-0.759867	1.656624
H	-1.860609	-2.430162	1.108052
O	-2.979108	-4.440229	-1.147883
H	-3.005694	-5.117306	-0.457494
H	-0.557873	-2.716716	-2.481573
S	-0.032635	-2.050136	2.546121
H	0.147083	-0.834863	3.074982
C	1.592095	0.077444	0.243510
O	2.137030	1.185585	0.452062
C	2.404606	-1.185866	0.059804
H	1.833523	-2.036784	0.422409
H	2.540615	-1.332054	-1.015872
C	3.759420	-1.222687	0.776726
H	4.132741	-2.243447	0.697495
H	3.623435	-1.026108	1.843751
C	4.876964	-0.315676	0.252521
H	5.822090	-0.631223	0.702168
N	4.641709	1.110398	0.628299
H	3.535464	1.262274	0.542417
H	4.920637	1.284729	1.590072
C	5.081208	-0.453158	-1.253726
O	4.916739	-1.477416	-1.845857
O	5.506834	0.694446	-1.809492
H	5.669204	0.544700	-2.751722
H	5.153760	1.744064	0.017775

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	1.453242
N1	C7	1.356898
N1	H2	1.008057
C3	C5	1.523120
C3	H18	1.089747
C3	H4	1.088861
C5	O16	1.335801
C5	O6	1.204160
C7	C8	1.534561
C7	O9	1.215106
C8	C12	1.539116
C8	N10	1.451274
C8	H11	1.085351
N10	C21	1.327002
N10	H13	1.014104
C12	S19	1.806948
C12	H14	1.089255
C12	H15	1.088630
O16	H17	0.967356
S19	H20	1.337491
C21	C23	1.513233
C21	O22	1.252368
C23	C26	1.533249
C23	H25	1.094051
C23	H24	1.087051
C26	C29	1.531785
C26	H28	1.093470
C26	H27	1.089769
C29	C34	1.526236
C29	N31	1.493399
C29	H30	1.093168
N31	H32	1.119920
N31	H38	1.018071
N31	H33	1.016464
C34	O36	1.344258
C34	O35	1.194476
O36	H37	0.967773

Total SCF energy

	Value	Units
Total Energy	-1406.23424419	Eh
Nuclear Repulsion	1842.68053002	Eh
Electronic Energy	-3248.91477420	Eh
One Electron Energy	-5569.60075354	Eh
Two Electron Energy	2320.68597933	Eh
Potential Energy	-2806.87452161	Eh
Kinetic Energy	1400.64027743	Eh
Virial Ratio	2.00399386
Dispersion correction	-0.079509248	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	6.99435	-3.79180	3.20255
y	2.17040	-0.98623	1.18417
z	2.49854	-2.55245	-0.05391
μ [Debye]			8.67996

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1406.23424419	Eh
Final Single Point Energy	-1406.32285763
Nuclear Repulsion	1842.68053002	Eh
Zero point vibrational energy	0.30920972	Eh
Dispersion correction	-0.079509248	Eh


Total enthalpy	-1405.98593275	Eh
Final Gibbs free energy	-1406.05239934	Eh

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