/GSH GSH-H_tc_159_OptFreq

Title:	/GSH GSH-H_tc_159_OptFreq
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/302687
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_159_OptFreq
N	-2.259650	0.773042	2.462988
H	-2.211498	0.666824	3.465119
C	-3.462997	0.285695	1.833967
H	-4.241024	0.215100	2.593213
C	-3.295310	-1.078048	1.189902
O	-2.236095	-1.597255	0.926927
C	-1.032942	1.006066	1.937584
C	-0.762665	1.188408	0.426756
O	-0.057242	1.076137	2.672818
N	0.001728	0.010726	0.031724
H	-0.067292	2.026777	0.399863
C	-1.876209	1.483882	-0.571260
H	-0.472878	-0.874481	0.146618
H	-2.573401	0.654117	-0.672982
H	-1.397398	1.634954	-1.537627
O	-4.475504	-1.626363	0.911862
H	-4.330391	-2.477181	0.475383
H	-3.841845	0.982660	1.083270
S	-2.724717	3.012013	-0.083791
H	-3.371172	3.199117	-1.238858
C	1.339463	0.031043	0.012432
O	1.997328	1.078867	-0.009547
C	2.051867	-1.300780	0.121475
H	1.454090	-2.114985	-0.288679
H	2.963181	-1.232401	-0.474066
C	2.378320	-1.617821	1.599104
H	3.155721	-2.385449	1.631064
H	1.502051	-2.037415	2.092888
C	2.794791	-0.404174	2.437678
H	1.928091	0.247034	2.596045
N	3.821680	0.429678	1.740237
H	4.627025	-0.124801	1.454872
H	3.330097	0.853457	0.901101
C	3.369001	-0.773027	3.794060
O	4.420603	-0.343292	4.188981
O	2.569422	-1.595149	4.464776
H	2.965035	-1.775303	5.329747
H	4.171127	1.148757	2.373824

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	1.442643
N1	C7	1.354682
N1	H2	1.008894
C3	C5	1.517476
C3	H18	1.092168
C3	H4	1.089387
C5	O16	1.330719
C5	O6	1.208581
C7	C8	1.545607
C7	O9	1.223711
C8	C12	1.524244
C8	N10	1.458520
C8	H11	1.089555
N10	C21	1.338028
N10	H13	1.010961
C12	S19	1.814601
C12	H15	1.089012
C12	H14	1.088547
O16	H17	0.967193
S19	H20	1.336822
C21	C23	1.514319
C21	O22	1.237419
C23	C26	1.546116
C23	H25	1.090797
C23	H24	1.090180
C26	C29	1.532838
C26	H27	1.092990
C26	H28	1.089830
C29	C34	1.518401
C29	N31	1.495404
C29	H30	1.095592
N31	H33	1.060845
N31	H38	1.020108
N31	H32	1.018558
C34	O36	1.328560
C34	O35	1.202706
O36	H37	0.968060

Total SCF energy

	Value	Units
Total Energy	-1406.24102917	Eh
Nuclear Repulsion	1867.49082196	Eh
Electronic Energy	-3273.73185113	Eh
One Electron Energy	-5619.55259145	Eh
Two Electron Energy	2345.82074032	Eh
Potential Energy	-2806.90716753	Eh
Kinetic Energy	1400.66613836	Eh
Virial Ratio	2.00398017
Dispersion correction	-0.081489301	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	3.94357	-2.67991	1.26366
y	-4.17687	2.39763	-1.77924
z	-4.97551	4.72554	-0.24997
μ [Debye]			5.58329

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1406.24102917	Eh
Final Single Point Energy	-1406.32767295
Nuclear Repulsion	1867.49082196	Eh
Zero point vibrational energy	0.31146409	Eh
Dispersion correction	-0.081489301	Eh


Total enthalpy	-1405.99246303	Eh
Final Gibbs free energy	-1406.05808148	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License