/GSH GSH-H_tc_247_OptFreq

Title:	/GSH GSH-H_tc_247_OptFreq
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/302602
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_247_OptFreq
N	-0.965592	1.541718	2.432675
H	-1.049162	2.258143	3.136915
C	-0.943945	0.181102	2.876891
H	-1.519134	0.103194	3.804995
C	0.450098	-0.361210	3.157431
O	1.461963	0.287405	3.103340
C	-0.924067	2.072397	1.171648
C	-0.749181	1.210433	-0.092862
O	-1.057849	3.264136	1.007439
N	0.015929	-0.017951	0.034137
H	-0.189168	1.880111	-0.745754
C	-2.101924	0.946706	-0.760926
H	-0.488531	-0.889488	-0.014776
H	-2.667129	1.876618	-0.765913
H	-1.944912	0.640710	-1.793197
O	0.511262	-1.665515	3.464477
H	-0.364458	-2.066206	3.511117
H	-1.439537	-0.477841	2.162189
S	-3.086109	-0.338536	0.073983
H	-3.182956	-1.186760	-0.953622
C	1.357727	-0.011969	0.035718
O	1.984015	1.053233	0.037070
C	2.060138	-1.352172	-0.014787
H	1.335039	-2.164883	0.054314
H	2.511945	-1.412984	-1.007829
C	3.141689	-1.604091	1.047113
H	3.592370	-2.568554	0.811698
H	2.691631	-1.702331	2.035365
C	4.304795	-0.616189	1.151015
H	5.060485	-1.051842	1.809694
N	3.889067	0.684002	1.760944
H	3.195446	1.111329	1.092104
H	3.375262	0.530580	2.633468
C	4.996682	-0.364303	-0.185788
O	5.028403	-1.164823	-1.072150
O	5.596979	0.835800	-0.207101
H	6.047352	0.944996	-1.056627
H	4.680942	1.306024	1.902439

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	1.431458
N1	C7	1.368771
N1	H2	1.008069
C3	C5	1.521894
C3	H4	1.094664
C3	H18	1.091154
C5	O16	1.341354
C5	O6	1.203120
C7	C8	1.540309
C7	O9	1.210415
C8	C12	1.531592
C8	N10	1.452739
C8	H11	1.090115
N10	C21	1.341812
N10	H13	1.008191
C12	S19	1.821412
C12	H14	1.088218
C12	H15	1.088058
O16	H17	0.964165
S19	H20	1.335977
C21	C23	1.513960
C21	O22	1.235675
C23	C26	1.536505
C23	H25	1.092685
C23	H24	1.091349
C26	C29	1.529563
C26	H28	1.090342
C26	H27	1.090285
C29	C34	1.526171
C29	N31	1.495105
C29	H30	1.093032
N31	H32	1.054071
N31	H33	1.024125
N31	H38	1.016857
C34	O36	1.342035
C34	O35	1.194770
O36	H37	0.967706

Total SCF energy

	Value	Units
Total Energy	-1406.23727637	Eh
Nuclear Repulsion	1908.79483094	Eh
Electronic Energy	-3315.03210731	Eh
One Electron Energy	-5701.10941976	Eh
Two Electron Energy	2386.07731245	Eh
Potential Energy	-2806.89589243	Eh
Kinetic Energy	1400.65861605	Eh
Virial Ratio	2.00398288
Dispersion correction	-0.083142979	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	1.26025	0.10775	1.36800
y	-5.94050	4.12444	-1.81607
z	0.27828	0.72876	1.00704
μ [Debye]			6.32068

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1406.23727637	Eh
Final Single Point Energy	-1406.32511402
Nuclear Repulsion	1908.79483094	Eh
Zero point vibrational energy	0.31054786	Eh
Dispersion correction	-0.083142979	Eh


Total enthalpy	-1405.99059686	Eh
Final Gibbs free energy	-1406.05631838	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License