/GSH GSH-H_tc_288_OptFreq

Title:	/GSH GSH-H_tc_288_OptFreq
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/302565
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_288_OptFreq
N	-2.491354	1.156847	2.122889
H	-2.563329	1.139343	3.129901
C	-3.659374	0.690403	1.409488
H	-4.510246	0.729495	2.088639
C	-3.505231	-0.735847	0.904424
O	-2.459059	-1.333309	0.853177
C	-1.203145	1.170366	1.726029
C	-0.753720	1.222758	0.254522
O	-0.318890	1.189052	2.587016
N	0.021616	0.020242	0.019112
H	-0.032547	2.043608	0.245928
C	-1.767046	1.500428	-0.850645
H	-0.466522	-0.857987	0.100867
H	-2.410499	0.642368	-1.033445
H	-2.370488	2.366531	-0.578270
O	-4.671703	-1.224615	0.495422
H	-4.538637	-2.121842	0.158581
H	-3.918689	1.325446	0.563083
S	-0.826100	1.870883	-2.358756
H	-1.890315	2.082959	-3.140212
C	1.369013	0.041932	-0.010316
O	2.016164	1.085617	-0.038936
C	2.065573	-1.296482	0.120481
H	1.350446	-2.093274	0.335002
H	2.549830	-1.529769	-0.829411
C	3.133616	-1.225241	1.218365
H	3.952624	-0.576193	0.899727
H	3.549664	-2.219392	1.376721
C	2.614075	-0.740194	2.580031
H	1.662159	-1.223663	2.812674
N	2.367399	0.745208	2.606406
H	2.821056	1.167415	3.415261
H	2.705905	1.171643	1.733233
C	3.577875	-1.164108	3.687554
O	3.937270	-2.292970	3.827011
O	3.949411	-0.138741	4.477263
H	4.543986	-0.475392	5.162378
H	1.340501	0.960816	2.624549

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	1.445954
N1	C7	1.348022
N1	H2	1.009733
C3	C5	1.520868
C3	H18	1.089461
C3	H4	1.089384
C5	O16	1.329223
C5	O6	1.205845
C7	C8	1.539500
C7	O9	1.234324
C8	C12	1.524901
C8	N10	1.450037
C8	H11	1.092684
N10	C21	1.347893
N10	H13	1.008092
C12	S19	1.815768
C12	H15	1.090167
C12	H14	1.087986
O16	H17	0.967566
S19	H20	1.337237
C21	C23	1.514482
C21	O22	1.228374
C23	C26	1.533343
C23	H24	1.091926
C23	H25	1.091431
C26	C29	1.536010
C26	H27	1.092505
C26	H28	1.089270
C29	C34	1.528143
C29	N31	1.505976
C29	H30	1.092707
N31	H38	1.049445
N31	H33	1.029011
N31	H32	1.018975
C34	O36	1.346498
C34	O35	1.192872
O36	H37	0.967593

Total SCF energy

	Value	Units
Total Energy	-1406.24293026	Eh
Nuclear Repulsion	1854.57853243	Eh
Electronic Energy	-3260.82146269	Eh
One Electron Energy	-5593.15379315	Eh
Two Electron Energy	2332.33233046	Eh
Potential Energy	-2806.90784043	Eh
Kinetic Energy	1400.66491017	Eh
Virial Ratio	2.00398241
Dispersion correction	-0.081128978	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-0.23381	-0.52153	-0.75534
y	0.11402	-0.22206	-0.10803
z	-0.42958	1.94676	1.51718
μ [Debye]			4.31660

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1406.24293026	Eh
Final Single Point Energy	-1406.32870368
Nuclear Repulsion	1854.57853243	Eh
Zero point vibrational energy	0.31136115	Eh
Dispersion correction	-0.081128978	Eh


Total enthalpy	-1405.99371536	Eh
Final Gibbs free energy	-1406.05921341	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License