/GSH GSH-H_tc_143_OptFreq

Title:	/GSH GSH-H_tc_143_OptFreq
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/302702
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_143_OptFreq
N	-2.230094	0.681437	2.490496
H	-2.170785	0.534024	3.486309
C	-3.505590	0.413483	1.872446
H	-4.252555	0.346937	2.663742
C	-3.634549	-0.873976	1.076859
O	-4.658766	-1.223373	0.570289
C	-1.026522	0.982712	1.959894
C	-0.767552	1.192036	0.450219
O	-0.037354	1.032825	2.682113
N	-0.005724	0.012942	0.039199
H	-0.054899	2.015299	0.437183
C	-1.866324	1.528960	-0.550791
H	-0.472090	-0.876187	0.131049
H	-1.401937	1.612392	-1.533041
H	-2.627483	0.755157	-0.637452
O	-2.486013	-1.596742	0.976989
H	-2.731081	-2.403149	0.500893
H	-3.832975	1.233707	1.235680
S	-2.731978	3.063969	-0.152451
H	-1.667600	3.870488	-0.237950
C	1.334959	0.032699	0.017173
O	1.987071	1.082207	-0.003048
C	2.055166	-1.295528	0.117053
H	1.459665	-2.114005	-0.288400
H	2.957919	-1.220756	-0.490560
C	2.404738	-1.613699	1.589629
H	3.186999	-2.376805	1.607547
H	1.539469	-2.040547	2.096403
C	2.824759	-0.401321	2.427642
H	1.957330	0.247144	2.594161
N	3.845715	0.436757	1.725910
H	4.648467	-0.115754	1.428984
H	3.349988	0.865922	0.896142
C	3.410361	-0.770640	3.779684
O	4.459036	-0.329844	4.169629
O	2.623360	-1.603958	4.450675
H	3.023505	-1.782754	5.314006
H	4.201890	1.150235	2.362593

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	1.442455
N1	C7	1.349404
N1	H2	1.008410
C3	C5	1.518927
C3	H4	1.090199
C3	H18	1.088770
C5	O16	1.360698
C5	O6	1.194869
C7	C8	1.545963
C7	O9	1.225792
C8	C12	1.524086
C8	N10	1.462731
C8	H11	1.088947
N10	C21	1.341009
N10	H13	1.008208
C12	S19	1.806733
C12	H14	1.089693
C12	H15	1.088873
O16	H17	0.967997
S19	H20	1.338164
C21	C23	1.514220
C21	O22	1.235769
C23	C26	1.546581
C23	H25	1.090755
C23	H24	1.090375
C26	C29	1.532496
C26	H27	1.092970
C26	H28	1.089821
C29	C34	1.518994
C29	N31	1.495712
C29	H30	1.095750
N31	H33	1.057565
N31	H38	1.020430
N31	H32	1.018746
C34	O36	1.328164
C34	O35	1.202530
O36	H37	0.968207

Total SCF energy

	Value	Units
Total Energy	-1406.23033876	Eh
Nuclear Repulsion	1858.03452632	Eh
Electronic Energy	-3264.26486508	Eh
One Electron Energy	-5599.88727255	Eh
Two Electron Energy	2335.62240748	Eh
Potential Energy	-2806.88042093	Eh
Kinetic Energy	1400.65008217	Eh
Virial Ratio	2.00398405
Dispersion correction	-0.080910134	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	7.49985	-4.49264	3.00722
y	-3.80628	2.21349	-1.59278
z	-3.48149	3.76338	0.28189
μ [Debye]			8.67933

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1406.23033876	Eh
Final Single Point Energy	-1406.31640414
Nuclear Repulsion	1858.03452632	Eh
Zero point vibrational energy	0.31111986	Eh
Dispersion correction	-0.080910134	Eh


Total enthalpy	-1405.98107857	Eh
Final Gibbs free energy	-1406.04704369	Eh

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