/GSH GSH-H_ct_119_OptFreq

Title:	/GSH GSH-H_ct_119_OptFreq
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/303014
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_ct_119_OptFreq
N	-1.697399	-1.474250	-2.536490
H	-1.029952	-2.224770	-2.580541
C	-2.521422	-1.186820	-3.677140
H	-2.723624	-2.101913	-4.236391
C	-1.908271	-0.187161	-4.637042
O	-0.773534	0.240629	-4.599131
C	-1.732901	-0.673828	-1.448207
C	-0.856336	-1.091308	-0.262391
O	-2.411614	0.333916	-1.378475
N	0.050431	0.026850	-0.020126
H	-0.285651	-1.980081	-0.514364
C	-1.728752	-1.369772	0.961472
H	-0.383636	0.942116	-0.049589
H	-1.090043	-1.633453	1.805126
H	-2.291019	-0.476047	1.228655
O	-2.772464	0.166258	-5.574897
H	-2.348934	0.791724	-6.179381
H	-3.479166	-0.781731	-3.348834
S	-2.851203	-2.761408	0.706093
H	-3.785781	-2.084450	0.028758
C	1.383193	0.041105	0.046653
O	1.991544	1.126481	0.053546
C	2.161432	-1.256433	0.117192
H	2.429970	-1.395700	1.167403
H	1.557990	-2.108817	-0.173544
C	3.448079	-1.230607	-0.725283
H	3.766876	-2.259628	-0.884112
H	4.254059	-0.738394	-0.176671
C	3.329023	-0.554243	-2.099433
H	4.079618	-0.958788	-2.781027
N	3.589252	0.920414	-1.968818
H	3.041329	1.234381	-1.108971
H	4.579444	1.112038	-1.838348
C	1.967344	-0.787797	-2.762106
O	1.430578	-1.864299	-2.715614
O	1.505797	0.295036	-3.355276
H	0.609780	0.152440	-3.777805
H	3.244999	1.422383	-2.787076

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	1.436215
N1	C7	1.351405
N1	H2	1.005339
C3	C5	1.515481
C3	H4	1.091349
C3	H18	1.090484
C5	O16	1.323369
C5	O6	1.213289
C7	C8	1.532585
C7	O9	1.216989
C8	C12	1.528559
C8	N10	1.459862
C8	H11	1.085859
N10	C21	1.334510
N10	H13	1.013407
C12	S19	1.806036
C12	H14	1.090518
C12	H15	1.089163
O16	H17	0.967464
S19	H20	1.338092
C21	C23	1.514674
C21	O22	1.244259
C23	C26	1.538146
C23	H24	1.092909
C23	H25	1.084079
C26	C29	1.536207
C26	H28	1.092178
C26	H27	1.088918
C29	C34	1.532270
C29	N31	1.503128
C29	H30	1.091613
N31	H32	1.066833
N31	H38	1.019818
N31	H33	1.016967
C34	O36	1.318106
C34	O35	1.203801
O36	H37	1.000855

Total SCF energy

	Value	Units
Total Energy	-1406.25294395	Eh
Nuclear Repulsion	1902.35770262	Eh
Electronic Energy	-3308.61064657	Eh
One Electron Energy	-5688.61011328	Eh
Two Electron Energy	2379.99946670	Eh
Potential Energy	-2806.91110598	Eh
Kinetic Energy	1400.65816203	Eh
Virial Ratio	2.00399439
Dispersion correction	-0.082038606	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	11.13280	-7.47170	3.66111
y	-0.97497	1.47319	0.49822
z	3.84178	-5.06081	-1.21903
μ [Debye]			9.88951

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1406.25294395	Eh
Final Single Point Energy	-1406.34053034
Nuclear Repulsion	1902.35770262	Eh
Zero point vibrational energy	0.31056931	Eh
Dispersion correction	-0.082038606	Eh


Total enthalpy	-1406.00620932	Eh
Final Gibbs free energy	-1406.07095459	Eh

Report data

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