/GSH GSH-H_tt_231_OptFreq

Title:	/GSH GSH-H_tt_231_OptFreq
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/302251
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_tt_231_OptFreq
N	-3.189906	1.191720	-0.964656
H	-3.051994	2.179780	-0.842801
C	-4.312189	0.757902	-1.760387
H	-4.644515	-0.227658	-1.434901
C	-3.940148	0.676690	-3.234089
O	-2.860566	0.962831	-3.684820
C	-2.134584	0.362000	-0.808783
C	-0.833008	1.011249	-0.314388
O	-2.183723	-0.829685	-1.053030
N	0.035175	-0.101000	0.014441
H	-1.042626	1.605053	0.580774
C	-0.262816	1.963809	-1.386680
H	-0.403386	-0.998998	-0.156500
H	-1.055609	2.607518	-1.763243
H	0.497891	2.596041	-0.938287
O	-4.971173	0.251766	-3.964917
H	-4.696268	0.213611	-4.890961
H	-5.146977	1.447786	-1.638719
S	0.531951	1.162763	-2.792222
H	-0.568762	0.708377	-3.404741
C	1.351205	-0.031993	0.164109
O	1.964368	1.049791	0.231977
C	2.098309	-1.350271	0.199150
H	2.776030	-1.326059	1.055380
H	1.402342	-2.175019	0.353537
C	2.882819	-1.617808	-1.095718
H	2.225698	-1.517815	-1.964637
H	3.234537	-2.649070	-1.083106
C	4.130187	-0.756915	-1.296761
H	4.728287	-0.752466	-0.381433
N	3.777527	0.668914	-1.573983
H	3.203318	0.747086	-2.415838
H	3.169428	1.006327	-0.761849
C	5.021155	-1.330447	-2.397545
O	5.255832	-2.494861	-2.505375
O	5.518664	-0.364669	-3.191386
H	6.100572	-0.774803	-3.847330
H	4.607081	1.243937	-1.702071

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	1.442534
N1	C7	1.351457
N1	H2	1.005053
C3	C5	1.522106
C3	H4	1.089821
C3	H18	1.089777
C5	O16	1.333298
C5	O6	1.204381
C7	C8	1.536246
C7	O9	1.217450
C8	C12	1.543470
C8	N10	1.448782
C8	H11	1.094467
N10	C21	1.326310
N10	H13	1.013882
C12	S19	1.802464
C12	H14	1.088431
C12	H15	1.086024
O16	H17	0.966740
S19	H20	1.339110
C21	C23	1.515668
C21	O22	1.245324
C23	C26	1.537438
C23	H24	1.092255
C23	H25	1.090144
C26	C29	1.528883
C26	H27	1.093996
C26	H28	1.089663
C29	C34	1.527903
C29	N31	1.494727
C29	H30	1.093421
N31	H33	1.069202
N31	H32	1.022031
N31	H38	1.017457
C34	O36	1.345521
C34	O35	1.192711
O36	H37	0.968034

Total SCF energy

	Value	Units
Total Energy	-1406.25355285	Eh
Nuclear Repulsion	1812.57865830	Eh
Electronic Energy	-3218.83221115	Eh
One Electron Energy	-5510.09412992	Eh
Two Electron Energy	2291.26191877	Eh
Potential Energy	-2806.92461854	Eh
Kinetic Energy	1400.67106569	Eh
Virial Ratio	2.00398558
Dispersion correction	-0.081064733	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	3.57466	-1.74307	1.83159
y	1.48311	-0.44362	1.03948
z	4.80565	-4.53905	0.26660
μ [Debye]			5.39575

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1406.25355285	Eh
Final Single Point Energy	-1406.33896957
Nuclear Repulsion	1812.5786583	Eh
Zero point vibrational energy	0.31064148	Eh
Dispersion correction	-0.081064733	Eh


Total enthalpy	-1406.00453827	Eh
Final Gibbs free energy	-1406.07054843	Eh

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